methyl 2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 131963
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)C(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H
• InChIKey: KUGLDBMQKZTXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-methylbutanoate hydrochloride
• Synonyms: DL-Valine methyl ester hydrochloride; D-Valine methyl ester hydrochloride; methyl 2-amino-3-methylbutanoate hydrochloride

Database IDs

• CAS Number: 5619-05-6; 7146-15-8
• EC Number: 227-048-7
• MDL Number: MFCD00237309; MFCD00066118
• PubChem SID: 162226240
• PubChem CID: 12498813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4914988
• LogD (pH = 7.4): 0.113204986
• Log P: 0.45467797
• Molar Refractivity: 34.262 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.709

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 98%
• Salt Data: HCl