3-aminohexanoic acid

• ChemBase ID: 815804
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(CC(CCC)N)O
• Canonical SMILES: CCCC(CC(=O)O)N
• InChI: InChI=1S/C6H13NO2/c1-2-3-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: YIJFIIXHVSHQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminohexanoic acid
• IUPAC Traditional name: 3-aminohexanoic acid
• Synonyms: 3-AMINO-HEXANOIC ACID

Database IDs

• CAS Number: 58521-63-4

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: 98%