3-aminohexanoic acid hydrochloride

• ChemBase ID: 71597
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CC(N)CCC)O.Cl
• Canonical SMILES: CCCC(CC(=O)O)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-2-3-5(7)4-6(8)9;/h5H,2-4,7H2,1H3,(H,8,9);1H
• InChIKey: UGGBHZGUSDAGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminohexanoic acid hydrochloride
• IUPAC Traditional name: 3-aminohexanoic acid hydrochloride
• Synonyms: 3-Aminohexanoic acid hydrochloride

Database IDs

• PubChem SID: 162103647
• PubChem CID: 45262185

CALCULATED PROPERTIES

• Acid pKa: 4.3895297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8160323
• LogD (pH = 7.4): -1.7899113
• Log P: -1.7902672
• Molar Refractivity: 34.2466 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT