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| CAS No.: | 178388-79-9 |
|---|---|
| Name: | 3-(1H-IMIDAZOL-2-YL)-PROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C6H8N2O2 |
| Molecular Weight: | 140.14 |
| Synonyms: | 3-(1H-imidazol-2-yl)propanoic acid;3-(2-Imidazolyl)propoinic acid; |
| Density: | 1.335 g/cm3 |
| Melting Point: | 103-104 °C |
| Boiling Point: | 454.3 °C at 760 mmHg |
| Flash Point: | 228.6 °C |
| PSA: | 65.98000 |
| LogP: | 0.42690 |
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Specification
The 1H-imidazole-2-propanoicacid, with the CAS registry number 178388-79-9, is also known as 3-(1H-Imidazol-2-yl)propionic acid. It belongs to the product category of pharmacetical. This chemical's molecular formula is C6H8N2O2 and molecular weight is 140.14. What's more, its systematic name is 3-(1H-imidazol-2-yl)propanoic acid.
Physical properties of 1H-imidazole-2-propanoicacid are: (1)# of Rule of 5 Violations: 0; (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: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 65.98 Å2; (10)Index of Refraction: 1.571; (11)Molar Refractivity: 34.52 cm3; (12)Molar Volume: 104.9 cm3; (13)Polarizability: 13.68×10-24 cm3; (14)Surface Tension: 66.1 dyne/cm; (15)Density: 1.335 g/cm3; (16)Flash Point: 228.6 °C; (17)Enthalpy of Vaporization: 75.23 kJ/mol; (18)Boiling Point: 454.3 °C at 760 mmHg; (19)Vapour Pressure: 4.8E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)CCc1nccn1
(2)InChI: InChI=1/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
(3)InChIKey: LOESLMDNPQYFOG-UHFFFAOYAN