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435342-05-5

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Basic Information
CAS No.: 435342-05-5
Name: (3-ALLYL-2-IMINO-2,3-DIHYDRO-BENZOIMIDAZOL-1-YL)-ACETIC ACID
Molecular Structure:
Molecular Structure of 435342-05-5 ((3-ALLYL-2-IMINO-2,3-DIHYDRO-BENZOIMIDAZOL-1-YL)-ACETIC ACID)
Formula: C12H13N3O2
Molecular Weight: 231.2505
Synonyms: 1H-Benzimidazole-1-aceticacid, 2,3-dihydro-2-imino-3-(2-propenyl)-, monohydrobromide(9CI);
Density: 1.27 g/cm3
Boiling Point: 396.4 °C at 760 mmHg
Flash Point: 193.5 °C
PSA: 71.01000
LogP: 1.29260
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Specification

The 1H-Benzimidazole-1-aceticacid, 2,3-dihydro-2-imino-3-(2-propen-1-yl)-, hydrobromide(1:1), with the CAS registry number 435342-05-5, is also known as ZINC00239220. This chemical's molecular formula is C12H13N3O2 and molecular weight is 231.100777. Its IUPAC name is called 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)acetate.

Physical properties of 1H-Benzimidazole-1-aceticacid, 2,3-dihydro-2-imino-3-(2-propen-1-yl)-, hydrobromide(1:1): (1)ACD/LogP: 0.85; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 5; (9)Index of Refraction: 1.626; (10)Molar Refractivity: 64.09 cm3; (11)Molar Volume: 180.8 cm3; (12)Surface Tension: 52.7 dyne/cm; (13)Density: 1.27 g/cm3; (14)Flash Point: 193.5 °C; (15)Enthalpy of Vaporization: 68.2 kJ/mol; (16)Boiling Point: 396.4 °C at 760 mmHg; (17)Vapour Pressure: 5.39E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCN1C2=CC=CC=C2[N+](=C1N)CC(=O)[O-]
(2)InChI: InChI=1S/C12H13N3O2/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17/h2-6,13H,1,7-8H2,(H,16,17)
(3)InChIKey: JCKSQEDEFWVBRF-UHFFFAOYSA-N