ethyl 2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 179428
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CC(C(C(=O)OCC)N)C.Cl
• Canonical SMILES: CCOC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H
• InChIKey: PQGVTLQEKCJXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-methylbutanoate hydrochloride
• Synonyms: DL-Valine Ethyl Ester Hydrochloride; Valine Ethyl Ester Hydrochloride; (+/-)-Valine Ethyl Ester Hydrochloride; Valine Ethyl Ester, Hydrochloride; ethyl 2-amino-3-methylbutanoate hydrochloride

Database IDs

• CAS Number: 23358-42-1
• MDL Number: MFCD00067542
• PubChem SID: 164235338
• PubChem CID: 13000942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1343907
• LogD (pH = 7.4): 0.47019258
• Log P: 0.81148595
• Molar Refractivity: 39.0106 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 104 - 105°C
• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%; 95+%