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1,3-BENZOXAZOL-6-AMINE

1,3-BENZOXAZOL-6-AMINE structure

CAS No:
177492-52-3
Formula:
C7H6N2O
Chemical Name:
1,3-BENZOXAZOL-6-AMINE
Synonyms:
6-AMINO-BENZOXAZOLE;1,3-BENZOXAZOL-6-AMINE;Benzooxazol-6-ylamine;benzo[d]oxazol-6-amine;6-Amino-1,3-benzoxazole;6-BenzoxazolaMine
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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1,3-BENZOXAZOL-6-AMINE Basic Attributes

Molecular Weight：

134.14

Exact Mass：

134.048019

DSSTox ID：

DTXSID30342743

HScode：

2934999090

Characteristics

PSA：

XLogP3：

0.9

Appearance：

Orange to brown Solid

Density：

1.3±0.1 g/cm3

Melting Point：

88 °C

Flash Point：

124.5±19.8 °C

Refractive Index：

1.685

Water Solubility：

Slightly soluble in water.

Safety Information

Hazard category：

IRRITANT

Transport codes：

2811

hazard class code：

20/21/22-36/37/38-36-22

safety instructions：

22-26-36/37/39

Marks：

GHS Classification：

|Warning|H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1,3-BENZOXAZOL-6-AMINE Use and Manufacturing

General procedure: A mixture of compounds 1–4 (6.13 mmol) in ethanol (30 mL) was treated with 10percent Pd/C (20 wt. percentof 1–4) and subjected overnight to 50 psi HGeneral procedure: A mixture of compounds 1-4 (6.13 mmol) in ethanol (30 mL) was treated with 10% Pd/C (20 wt. %of 1-4) and subjected overnight to 50 psi H2 (g) in a Parr hydrogenation apparatus. The reaction mixture was filtered and concentrated in vacuo. Pure products 1M-4M were obtained via flash chromatography by eluting with a gradient of 30%-40% EtOAc/hexanes.[0004031 To a stirred solution of compound 1 (0.6 g, 1 eq) in methanol (10 mL), Raney nickel (0.1 g) was added. The reaction mixture was stirred at room temperature under hydrogen atmosphere (balloon pressure) for 3 h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was filtered through celite and evaporated under reduced pressure to afford the title compound 6. LCMS (mlz): 135.00 (M + 1).A solution of benzo[djoxazol-6-amine (0.500 g, 3.727 mmol), methanesulfonyl chloride (0.317 mL, 4.100 mmol) and triethylamine (0.779 mL, 5.591 mmol) in dichloromethane (3 mL) was stirred at the room temperature for 3 hr. Then, water was added to the reaction mixture, followed by extraction with dichloromethane. The organic layer was washed with aqueous saturated sodium chloride solution, dried with anhydrous Mg504, filtered, and concentrated in vacuo. The residue was chromatographed (5i02, 4 g cartridge; ethyl acetate / hexane = 0 % to 50 %) to give N(benzo[djoxazol-6-yl)methanesulfonamide as purple solid (0.351 g, 44.4 %).

Computed Properties

Molecular Weight:134.14
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:134.048012819
Monoisotopic Mass:134.048012819
Topological Polar Surface Area:52
Heavy Atom Count:10
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1,3-BENZOXAZOL-6-AMINE

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Grade: pharmaceutical grade

Content: 98%

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