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3-Pyridinebutanoicacid, b-amino-, (bS)- (270063-59-7)

Identification
Name:3-Pyridinebutanoicacid, b-amino-, (bS)-
Synonyms:(S)-3-Amino-4-(3-pyridyl)butanoicacid;
CAS:270063-59-7
Molecular Formula: C9H14Cl2N2O2
Molecular Weight: 253.13
InChI: InChI=1/C9H12N2O2.2ClH/c10-8(5-9(12)13)4-7-2-1-3-11-6-7;;/h1-3,6,8H,4-5,10H2,(H,12,13);2*1H/t8-;;/m0../s1
Molecular Structure: (C9H14Cl2N2O2) (S)-3-Amino-4-(3-pyridyl)butanoicacid;
Properties
Flash Point: 173.7°C
Boiling Point: 363.5°Cat760mmHg
Density:g/cm3
Specification:

The systematic name of (S)-3-Amino-4-(3-pyridyl)butyric acid dihydrochloride is (3S)-3-amino-4-pyridin-3-ylbutanoic acid dihydrochloride. With the CAS registry number 270063-59-7, it is also named as 3-Pyridinebutanoicacid, b-amino-, (bS)-. The product's category is API intermediates. Moreover, its molecular formula is C9H14Cl2N2O2 and its molecular weight is 253.13. 

The other characteristics of (S)-3-Amino-4-(3-pyridyl)butyric acid dihydrochloride can be summarized as: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.76; (4)ACD/LogD (pH 7.4): -2.66; (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 2; (13)Flash Point: 173.7 °C; (14)Enthalpy of Vaporization: 64.32 kJ/mol; (15)Boiling Point: 363.5 °C at 760 mmHg; (16)Vapour Pressure: 6.37E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.Cl.O=C(O)C[C@@H](N)Cc1cccnc1
(2)InChI:InChI=1/C9H12N2O2.2ClH/c10-8(5-9(12)13)4-7-2-1-3-11-6-7;;/h1-3,6,8H,4-5,10H2,(H,12,13);2*1H/t8-;;/m0../s1
(3)InChIKey:JOYZJLGIWVGPRK-JZGIKJSDBX
(4)Std. InChI:InChI=1S/C9H12N2O2.2ClH/c10-8(5-9(12)13)4-7-2-1-3-11-6-7;;/h1-3,6,8H,4-5,10H2,(H,12,13);2*1H/t8-;;/m0../s1
(5)Std. InChIKey:JOYZJLGIWVGPRK-JZGIKJSDSA-N

Flash Point: 173.7°C
Safety Data
 

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