(2S)-2-amino-3-methylbutanoic acid hydrochloride

• ChemBase ID: 157788
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: CC(C)[C@@H](C(=O)O)N.Cl
• Canonical SMILES: N[C@H](C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H,7,8);1H/t4-;/m0./s1
• InChIKey: JETBVOLWZWPMKR-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: L-valine hydrochloride
• Synonyms: L-Valine hydrochloride solution; (S)-2-Amino-3-methylbutanoic acid hydrochloride; L-缬氨酸 盐酸盐 溶液

Database IDs

• CAS Number: 17498-50-9
• MDL Number: MFCD03791069
• Beilstein Number: 4149740
• PubChem SID: 162251925; 24851675
• PubChem CID: 13000930

CALCULATED PROPERTIES

• Acid pKa: 2.7172735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9534721
• LogD (pH = 7.4): -1.9554411
• Log P: -1.9531364
• Molar Refractivity: 29.4929 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C5H11NO2 · HCl