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| Name |
(S)-3-Amino-4-(4-pyridyl)butyric acid dihydrochloride |
EINECS | N/A |
| CAS No. | 270065-68-4 | Density | 1.224±0.06 g/cm3(Predicted) |
| PSA | 76.21000 | LogP | 2.73040 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H12N2O2.2(HCl) | Boiling Point | 365.4 °C at 760 mmHg |
| Molecular Weight | 253.13 | Flash Point | 174.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(S)-3-Amino-4-(4-pyridyl)butanoicacid;(3S)-3-amino-4-pyridin-4-ylbutanoic acid dihydrochloride;(S)-3-Amino-4-(4-pyridyl)butyric acid dihydrochloride;(S)-3-amino-4-(4-pyridyl)-butyric acid-2HCl;4-pyridinebutanoic acid, β-amino-, (betaS)-, hydrochloride (1:2); |
(S)-3-Amino-4-(4-pyridyl)butyric acid dihydrochloride Specification
The (S)-3-Amino-4-(4-pyridyl)butyric acid dihydrochloride, with the CAS registry number 270065-68-4, has the systematic name of (3S)-3-amino-4-pyridin-4-ylbutanoic acid dihydrochloride. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C9H12N2O2.2(HCl).
The characteristics of (S)-3-Amino-4-(4-pyridyl)butyric acid dihydrochloride are as followings: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.93; (4)ACD/LogD (pH 7.4): -2.67; (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: 5; (12)Polar Surface Area: 42.43 Å2; (13)Flash Point: 174.8 °C; (14)Enthalpy of Vaporization: 64.53 kJ/mol; (15)Boiling Point: 365.4 °C at 760 mmHg; (16)Vapour Pressure: 5.58E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.Cl.O=C(O)C[C@@H](N)Cc1ccncc1
(2)InChI: InChI=1/C9H12N2O2.2ClH/c10-8(6-9(12)13)5-7-1-3-11-4-2-7;;/h1-4,8H,5-6,10H2,(H,12,13);2*1H/t8-;;/m0../s1
(3)InChIKey: MZNNPQGCGVXSQK-JZGIKJSDBK
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