2-amino-4-oxohexanoic acid hydrochloride

• ChemBase ID: 246970
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C(=O)(C(CC(=O)CC)N)O.Cl
• Canonical SMILES: CCC(=O)CC(C(=O)O)N.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-2-4(8)3-5(7)6(9)10;/h5H,2-3,7H2,1H3,(H,9,10);1H
• InChIKey: PEYVZHOJGJSWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxohexanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-oxohexanoic acid hydrochloride
• Synonyms: 2-amino-4-oxohexanoic acid hydrochloride

Database IDs

• PubChem SID: 164302880
• PubChem CID: 71758120

CALCULATED PROPERTIES

• Acid pKa: 2.2412379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4519105
• LogD (pH = 7.4): -2.4623413
• Log P: -2.4520717
• Molar Refractivity: 34.7107 cm^3
• Polarizability: 13.966616 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -2.157

Product Information

• Purity: 95%