2-amino-5-oxohexanoic acid hydrochloride

• ChemBase ID: 239313
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C(=O)(C(CCC(=O)C)N)O.Cl
• Canonical SMILES: CC(=O)CCC(C(=O)O)N.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-4(8)2-3-5(7)6(9)10;/h5H,2-3,7H2,1H3,(H,9,10);1H
• InChIKey: ZFNJDNWRUMSAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-oxohexanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-5-oxohexanoic acid hydrochloride
• Synonyms: 2-amino-5-oxohexanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22378720
• PubChem SID: 164295223
• PubChem CID: 71756383

CALCULATED PROPERTIES

• Acid pKa: 2.2497318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8641107
• LogD (pH = 7.4): -2.8716745
• Log P: -2.8641884
• Molar Refractivity: 34.8388 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

• Hydrophobicity(logP): -2.508

Product Information

• Purity: 95%