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CAS No.: | 129043-04-5 |
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Name: | (S)-3-AMINO-3-(3-PYRIDYL)-PROPIONIC ACID |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C8H10N2O2 |
Molecular Weight: | 166.18 |
Synonyms: | 3-Pyridinepropanoicacid, b-amino-, (S)-;(-)-b-Amino-3-pyridylpropionic acid;(S)-3-Amino-3-(3-pyridyl)propanoic acid; |
EINECS: | 200-258-5 |
Density: | 1.268 g/cm3 |
Melting Point: | 212-215 °C (decomp)(Solv: water (7732-18-5); acetone (67-64-1)) |
Boiling Point: | 352.6 °C at 760 mmHg |
Flash Point: | 167 °C |
PSA: | 76.21000 |
LogP: | 1.25640 |
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The (S)-3-Amino-3-(pyridin-3-yl)propanoic acid, with the CAS registry number 129043-04-5, is also known as 3-Pyridinepropanoic acid, β-amino-, (betaS)-. It belongs to the product category of API intermediates. This chemical's molecular formula is C8H10N2O2 and molecular weight is 166.18. Its systematic name is called (3S)-3-amino-3-(pyridin-3-yl)propanoic acid.
Physical properties of (S)-3-Amino-3-(pyridin-3-yl)propanoic acid: (1)ACD/LogP: -0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.08; (4)ACD/LogD (pH 7.4): -3.11; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.58; (13)Molar Refractivity: 43.62 cm3; (14)Molar Volume: 131 cm3; (15)Surface Tension: 61.7 dyne/cm; (16)Density: 1.268 g/cm3; (17)Flash Point: 167 °C; (18)Enthalpy of Vaporization: 63.04 kJ/mol; (19)Boiling Point: 352.6 °C at 760 mmHg; (20)Vapour Pressure: 1.4E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@H](N)c1cccnc1
(2)InChI: InChI=1/C8H10N2O2/c9-7(4-8(11)12)6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1
(3)InChIKey: QOTCEJINJFHMLO-ZETCQYMHBE