(3S)-3-aminohexanoic acid hydrochloride

• ChemBase ID: 796952
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: Cl.C(=O)(C[C@H](CCC)N)O
• Canonical SMILES: CCC[C@@H](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/t5-;/m0./s1
• InChIKey: UGGBHZGUSDAGRJ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminohexanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-aminohexanoic acid hydrochloride
• Synonyms: (S)-3-AMinohexanoic acid hydrochloride

Database IDs

• CAS Number: 64234-61-3

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

Product Information

• Purity: 97%