5-Nitrobenzooxazol-2-amine supplier

Name
5-Nitrobenzoxazole-2-amine
EINECS
CAS No. 64037-16-7
Article Data10
CAS DataBase
Density 1.575 g/cm³
Solubility
Melting Point 288 °C(Solv: ethanol (64-17-5))
Formula C₇H₅N₃O₃
Boiling Point 387.6 °C at 760 mmHg
Molecular Weight 179.135
Flash Point 188.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Benzoxazolamine, 5-nitro-;2-Amino-5-nitrobenzoxazole;
PSA 97.87000
LogP 2.42260

5-Nitrobenzooxazol-2-amine Specification

The 5-Nitrobenzooxazol-2-amine, with the CAS registry number 64037-16-7, is also known as 2-Benzoxazolamine, 5-nitro-. This chemical's molecular formula is C₇H₅N₃O₃ and molecular weight is 179.1329. What's more, both its IUPAC name and systematic name are the same which is called 5-Nitro-1,3-benzoxazol-2-amine. The classification code is Drug / Therapeutic Agent.

Physical properties about 5-Nitrobenzooxazol-2-amine are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.58; (6)ACD/BCF (pH 7.4): 9.58; (7)ACD/KOC (pH 5.5): 175.48; (8)ACD/KOC (pH 7.4): 175.48; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 75.09 Å²; (13)Index of Refraction: 1.727; (14)Molar Refractivity: 45.26 cm³; (15)Molar Volume: 113.6 cm³; (16)Surface Tension: 80.5 dyne/cm; (17)Density: 1.575 g/cm³; (18)Flash Point: 188.2 °C; (19)Enthalpy of Vaporization: 63.66 kJ/mol; (20)Boiling Point: 387.6 °C at 760 mmHg; (21)Vapour Pressure: 3.27E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc2nc(oc2cc1)N
(2) InChI: InChI=1/C7H5N3O3/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H,(H2,8,9)
(3) InChIKey: QHVCONQZXJPGQZ-UHFFFAOYAD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	350mg/kg (350mg/kg)	Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.
mouse	LD50	oral	> 2gm/kg (2000mg/kg)	Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.
rat	LD50	oral	> 1gm/kg (1000mg/kg)	Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 338, 1964.

Product Name

5-Nitrobenzoxazole-2-amine

5-Nitrobenzooxazol-2-amine Specification

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