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3-Aminobenzoic acid

3-Aminobenzoic acid structure

CAS No:
99-05-8
Formula:
C7H7NO2
Chemical Name:
3-Aminobenzoic acid
Synonyms:
3-AMINOBENZOIC ACID FOR SYNTHESIS;Between the aMino acid;3-Aminobenzoic acid Vetec(TM) reagent grade, 98%;3-Aminobenzoic (>=98.5% OR >= 99%);Mesalamine EP Impurity D;3-Abz-OH;3-Aminobenzoic acid≥ 98.5% (assay);Aminobenzenecarboxylic acid
Categories:
Biochemical Engineering > Amino Acids and Derivatives

Description

White to off white crystalline powder

3-Aminobenzoic acid (also known as meta-aminobenzoic acid or MABA) is an organic compound with the molecular formula H2NC6H4CO2H. MABA is a white solid, although commercial samples are often colored. It is only slightly soluble in water. It is soluble in acetone, boiling water, hot alcohol, hot chloroform and ether. It consists of a benzene ring substituted with an amino group and a carboxylic acid.

Solid

3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.

3-Aminobenzoic acid, popularly known as Mesalazine Impurity E, is a related compound of anti-inflammatory agent Mesalazine. Mesalazine belongs to a group of drugs referred to as aminosalicylates and is generally used in the treatment of inflammatory bowel disease.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.

3-Aminobenzoic acid Basic Attributes

Molecular Weight：

137.14

Exact Mass：

137.14

BRN：

471603

EC Number：

202-724-4

UNII：

G2X3B3O37U

NSC Number：

15012

TSCA：

TSCA listed

DSSTox ID：

DTXSID3059183

Color/Form：

White-brownish to beige-brown

HScode：

29224995

Characteristics

PSA：

63.3

XLogP3：

0.1

Appearance：

White-brownish to beige-brown Powder

Density：

1,51 g/cm3

Melting Point：

178-180 °C(lit.)

Boiling Point：

251.96°C (rough estimate)

Flash Point：

150 °C

Refractive Index：

1.5323 (estimate)

Water Solubility：

5.9 g/L (15 ºC)

Storage Conditions：

Store at 0°C

Toxicity：

Oral-mouse LD50: 6300 mg/kg; intraperitoneal-mouse LD50: 500 mg/kg

Flammability characteristics：

Flammable; burning produces toxic nitrogen oxide fumes

Odor：

Odorless

PKA：

4.78(at 25℃)

Henrys Law Constant：

3.7×106mol/(m3Pa) at 25℃, Ebert et al. (2023)

Critical Temperature & Pressure：

Keep in dark place,Inert atmosphere,Room temperature

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

Xn,Xi

safety instructions：

26-37/39-36

RTECS Number：

DG1225000

Marks：

Xn,Xi

Storage features：

Warehouse ventilated, low temperature and dry

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

22-36/37/38

Caution Statement：

P261; P305 + P351 + P338

GHS Classification：

|Warning|H302 (19.42%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 206 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

3-aminobenzoic acid

3-Aminobenzoic acid Use and Manufacturing

Methods of Manufacturing

1. Catalytic hydrogenation of m-nitrobenzoic acid Dissolve m-nitrobenzoic acid in water, heat it to below 70℃, adjust the pH value with 10% liquid caustic so that the pH value is greater than 7. Add 2% activated carbon, decolorize for 20-30min, and filter. The filtrate is adjusted to pH8-8.5 with 10% liquid caustic soda. Add palladium carbon to the filtrate (that is, slowly add 2% palladium chloride solution to a pot of water and activated carbon, stir while adding, and then pass hydrogen after the addition), heat to 40-45°C, and pass hydrogen until no Stop hydrogen. The palladium-carbon was filtered to obtain a sodium meta-aminobenzoate solution. The yield was 95%. Nickel can also be used as a catalyst. The result of the test is 99.8%; in a 1000ml beaker, add 88% m-nitrobenzoic acid (100% 82.3g), 400ml water, and adjust pH=6 with 22% sodium hydroxide. -7. After the material liquid is completely dissolved, add 17g of Raney nickel, pump the material liquid into a swing autoclave under stirring, replace it with hydrogen and nitrogen twice, and then pressurize to 3.92MPa, at a pressure of 2.94-3.92 MPa, reaction temperature 130-140℃ for about 5h, the hydrogen pressure does not drop as the end point. After filtering and drying, the finished product is obtained. 2. Iron powder reduction method Add water, hydrochloric acid, and sodium chloride to the reaction tank and raise the temperature to 80°C. Add iron powder, keep at 95°C for 30min, add m-nitrobenzoic acid in portions, keep at 100°C for 1h, cool to 80°C, and neutralize with sodium carbonate to pH above 9. Press filter at 50°C and wash the mud with water to obtain light brown reducing liquid. Adjust the pH value with hydrochloric acid, or use the method of salting out to precipitate m-nitrobenzoic acid, filter and dry to obtain the finished product. The yield is 90%.

Uses

Used as photosensitive and pharmaceutical intermediates

3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.

It finds its application as crystalline Intermediate for azo dyes, pharmaceuticals, and X-ray contrast media.

Manufacturing Info：

Benzoic acid, 3-amino-: ACTIVE

Computed Properties

Molecular Weight:137.14
XLogP3:0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:137.047678466
Monoisotopic Mass:137.047678466
Topological Polar Surface Area:63.3
Heavy Atom Count:10
Complexity:136
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

89117-40-8

102062-07-7

53156-42-6

Material

2-Methoxyethanol

Sodium benzoate

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Guide of 3-Aminobenzoic acid

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Computed Properties
Synthesis Route
Material
Recommended Suppliers
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