ethyl 2-amino-3-oxobutanoate hydrochloride

• ChemBase ID: 257998
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C(C(=O)OCC)(C(=O)C)N.Cl
• Canonical SMILES: CCOC(=O)C(C(=O)C)N.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-3-10-6(9)5(7)4(2)8;/h5H,3,7H2,1-2H3;1H
• InChIKey: BGJIQVZAHKXUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-oxobutanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-oxobutanoate hydrochloride
• Synonyms: ethyl 2-amino-3-oxobutanoate hydrochloride

Database IDs

• CAS Number: 20207-16-3
• MDL Number: MFCD09971784
• PubChem SID: 164313908
• PubChem CID: 13282897

CALCULATED PROPERTIES

• Acid pKa: 11.535352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24643072
• LogD (pH = 7.4): -0.08995199
• Log P: -0.32083
• Molar Refractivity: 35.0523 cm^3
• Polarizability: 14.204587 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%; 95+%