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712263-15-5

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Basic Information
CAS No.: 712263-15-5
Name: 7-Amino-1H-benzimidazole-5-carboxylic acid
Molecular Structure:
Molecular Structure of 712263-15-5 (7-Amino-1H-benzimidazole-5-carboxylic acid)
Formula: C8H7N3O2
Molecular Weight: 177.16
Synonyms: 1H-Benzimidazole-5-carboxylic acid, 7-amino-;4-Amino-1H-benzimidazole-6-carboxylic acid;4-Aminobenzimidazole-6-carboxylic acid;
Density: 1.611 g/cm3
Boiling Point: 655.3 °C at 760 mmHg
Flash Point: 350.1 °C
PSA: 92.00000
LogP: 1.42450
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  • 7-Amino-1H-benzimidazole-5-carboxylic acid

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    7-Amino-1H-benzimidazole-5-carboxylic acid

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Specification

The 7-Amino-1H-benzimidazole-5-carboxylic acid, with the CAS registry number 712263-15-5, is also known as 1H-Benzimidazole-5-carboxylic acid, 7-amino-. This chemical's molecular formula is C8H7N3O2 and molecular weight is 177.16. What's more, its systematic name is 4-Amino-1H-benzimidazole-6-carboxylic acid.

Physical properties of 7-Amino-1H-benzimidazole-5-carboxylic acid are: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.69; (4)ACD/LogD (pH 7.4): -2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.818; (14)Molar Refractivity: 47.78 cm3; (15)Molar Volume: 109.9 cm3; (16)Polarizability: 18.94×10-24 cm3; (17)Surface Tension: 106.2 dyne/cm; (18)Density: 1.611 g/cm3; (19)Flash Point: 350.1 °C; (20)Enthalpy of Vaporization: 101.4 kJ/mol; (21)Boiling Point: 655.3 °C at 760 mmHg; (22)Vapour Pressure: 4.6E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C2=C1NC=N2)N)C(=O)O
(2)InChI: InChI=1S/C8H7N3O2/c9-5-1-4(8(12)13)2-6-7(5)11-3-10-6/h1-3H,9H2,(H,10,11)(H,12,13)
(3)InChIKey: QXAFLDMPFNNKQZ-UHFFFAOYSA-N