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CAS No.: | 228262-99-5 |
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Name: | AKOS BB-9603 |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C11H11N3O2 |
Molecular Weight: | 217.227 |
Synonyms: | AKOS BB-9603; |
Density: | 1.362 g/cm3 |
Boiling Point: | 499.7 °C at 760 mmHg |
Flash Point: | 256.009 °C |
PSA: | 81.14000 |
LogP: | 1.79300 |
The 5-Amino-1-benzyl-1H-imidazole-4-carboxylic acid, with the CAS registry number 228262-99-5, is also known as AKOS BB-9603. This chemical's molecular formula is C11H11N3O2 and molecular weight is 217.09. What's more, its systematic name is 5-Amino-1-benzyl-1H-imidazole-4-carboxylic acid.
Physical properties about 5-Amino-1-benzyl-1H-imidazole-4-carboxylic acid are: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -3; (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: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.14 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 58.769 cm3; (15)Molar Volume: 159.531 cm3; (16)Polarizability: 23.298×10-24 cm3; (17)Surface Tension: 58.843 dyne/cm; (18)Density: 1.362 g/cm3; (19)Flash Point: 256.009 °C; (20)Enthalpy of Vaporization: 80.892 kJ/mol; (21)Boiling Point: 499.7 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ncn(c1N)Cc2ccccc2
(2) InChI: InChI=1/C11H11N3O2/c12-10-9(11(15)16)13-7-14(10)6-8-4-2-1-3-5-8/h1-5,7H,6,12H2,(H,15,16)
(3) InChIKey: HBZUWMHXTXOATP-UHFFFAOYAG