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| CAS No.: | 219310-09-5 |
|---|---|
| Name: | L-BETA-HOMOVALINE HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C6H14ClNO2 |
| Molecular Weight: | 167.63 |
| Synonyms: | Pentanoicacid, 3-amino-4-methyl-, hydrochloride, (3R)- (9CI); |
| EINECS: | 200-258-5 |
| Boiling Point: | 232 °C at 760 mmHg |
| Flash Point: | 94.1 °C |
| PSA: | 63.32000 |
| LogP: | 1.94670 |
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Specification
The systematic name of this chemical is (3R)-3-amino-4-methylpentanoic acid hydrochloride. With the CAS registry number 219310-09-5, it is also named as L-beta-Homovaline hydrochloride. The product's category is Beta Amino Acids. In addition, the molecular formula is C6H14ClNO2 and molecular weight is 167.63.
The other characteristics of (3R)-3-Amino-4-methylpentanoic acid hydrochloride can be summarized as: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.14; (4)ACD/LogD (pH 7.4): -2.13; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 94.1 °C; (14)Enthalpy of Vaporization: 51.63 kJ/mol; (15)Boiling Point: 232 °C at 760 mmHg; (16)Vapour Pressure: 0.0212 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C(O)C[C@@H](N)C(C)C
2. InChI:InChI=1/C6H13NO2.ClH/c1-4(2)5(7)3-6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H/t5-;/m1./s1
3. InChIKey:SLNFFBWDHRKWCB-NUBCRITNBO
4. Std. InChI:InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)3-6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H/t5-;/m1./s1
5. Std. InChIKey:SLNFFBWDHRKWCB-NUBCRITNSA-N