4-Methoxy-2-benzothiazolamine
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4-Methoxy-2-benzothiazolamine
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CAS No:
5464-79-9
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Formula:
C8H8N2OS
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Chemical Name:
4-Methoxy-2-benzothiazolamine
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Synonyms:
2-Benzothiazolamine,4-methoxy-;Benzothiazole,2-amino-4-methoxy-;Benzothiazole,1-amino-3-methoxy-;4-Methoxy-2-benzothiazolamine;2-Amino-4-methoxybenzothiazole;4-Methoxy-1,3-benzothiazol-2-ylamine;NSC 28740;4-Methoxy-1,3-benzothiazol-2-amine;(4-Methoxybenzothiazol-2-yl)amine;2-Amino-4-methoxy-1,3-benzothiazole;4-Methoxy-2-aminobenzothiazole;4-Methoxybenzo[d]thiazol-2-amine
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CAS No:
Description
Beige crystalline powder
2-amino-4-methoxybenzothiazole is a beige chunky solid. (NTP, 1992)
2-amino-4-methoxybenzothiazole is a beige chunky solid. (NTP, 1992)
4-Methoxy-2-benzothiazolamine Basic Attributes
180.23
180.23
141363
226-763-1
7E3D8644F2
28740
DTXSID4024484
29342000
Characteristics
76.4
2
Beige Crystalline Powder
1.4±0.1 g/cm3
146 °C
347.5°C at 760 mmHg
163.9±25.7 °C
1.705
H2O: <0.1 g/100 mL at 19.5 ºC
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
Oral-mouse LD50: 562 mg/kg; intravenous-mouse LD50: 46 mg/kg
Flammable; burning produces toxic nitrogen oxide fumes
Insoluble in water.
Amines, Phosphines, and Pyridines
An amine, organosulfide. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Safety Information
NONH for all modes of transport
3
20/21/22
36
DL2000000
Xn,Xi
Warehouse ventilated, low temperature and dry
Harmful
P280
H302 + H312 + H332
Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Drug Information
ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits very toxic fumes of NOx and SOx. (NTP, 1992)
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
4-Methoxy-2-benzothiazolamine Use and Manufacturing
Compound 3 (3.76 g, 0.02 mol) was dissolved in acetic acid (36 ml). To which was added lithium bromide (2.6 g, 0.03 mol) at room temperature, and bromine (1 ml, 0.02 mol) was slowly added dropwise in an ice bath, and then heated to 40° C., stirred for 17 h. The reaction system was lowered to room temperature and kept for 2 h. The reaction solution was filtered by suction and washed with acetic acid, and dried in a vacuum oven to give a white solid 4 (3.5 g, 94.08percent).General procedure: A mixture of aniline (0.05mol) and NHTo the mixture of 5-Nitro-furan-2-carbonyl chloride (667 mg, 3. 8 MMOL) in GH2CI2 (5 ml) was added 2-amino 4-methoxy benzothiazole (684 mg, 3. 8 MMOL) followed by pyridine (5 ml) and the reaction mixture was stirred for 14 hr. at room temperature. The reaction was followed as explained in method 2 to yield 480 mg (29%) of compound 50. TLC: Rf 0.37 (1: 1 hexane: ethyl acetate). 1HNMR (500 MHz, CD3OD) : No.4. 03 (3H, s), 7.04 (1 H, d, J = 8. 06 Hz), 7.30 (1 H, t, J = 8. 06 Hz), 7.44 (1H, d, J = 8.06 Hz), 7.53 (1H, m), 7.59 (1H, d, J = 3.66 Hz); 13CNMR (300 MHz, CDCI3) : 29. 15, 55.36, 106.56, 111.59, 113.07, 117.70, 125.12 ; Ei-Mass : 318 (M+-1) ; IR : 1561, 1701 cm-1.5-nitro-furan-2-carboxylic acid(4-methoxy-benzothiazol-2-yl)-amide (50). To the mixture of 5-Nitro-furan-2-carbonyl chloride (667 mg, 3.8 mmol) in CH2Cl2 (5 ml) was added 2-amino 4-methoxy benzothiazole (684 mg, 3.8 mmol) followed by pyridine (5 ml) and the reaction mixture was stirred for 14 hr. at room temperature. The reaction was followed as explained in method 2 to yield 480 mg (29%) of compound 50. TLC: Rf 0.37 (1:1 hexane:ethyl acetate). 1H-NMR (500 MHz, CD3OD): delta4.03 (3H, s), 7.04 (1H, d, J=8.06 Hz), 7.30 (1H, t, J=8.06 Hz), 7.44 (1H, d, J=8.06 Hz), 7.53 (1H, m), 7.59 (1H, d, J=3.66 Hz); 13C-NMR (300 MHz, CDCl3): 29.15, 55.36, 106.56, 111.59, 113.07, 117.70, 125.12; EI-Mass: 318 (M+-1); IR: 1561, 1701 cm-1.A 500 mL three-necked flask equipped with a condenser under nitrogen was charged with copper(II) chloride (3.36 g, 25.0 mmol), MeCN (71 mL) and isopentyl nitrite (2.2 mL, 16.6 mmol). The suspension was stirred in a 65 C oil bath for 10 mm before adding a solution of 2- amino-4-methoxybenzothiazole (2.00 g, 11.1 mmol) in MeCN (42 mL). The reaction mixture was stirred in a 65 C oil bath for 2 h and it was allowed to cool down at 20 C. Water (150 mL) and iN HC1 (100 mL) were added and the resulting mixture was extracted with EtOAc (3 x 100 mL). Combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered and concentrated. The obtained residue was purified by Si02 chromatography (EtOAc in hexanes, 5 to 15% gradient) to afford the title compound (1.52 g, 69%) as a white solid.
Computed Properties
Molecular Weight:180.23
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:180.03573406
Monoisotopic Mass:180.03573406
Topological Polar Surface Area:76.4
Heavy Atom Count:12
Complexity:167
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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