3-aminohexanedioic acid

• ChemBase ID: 795734
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(CC(CCC(=O)O)N)O
• Canonical SMILES: OC(=O)CCC(CC(=O)O)N
• InChI: InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
• InChIKey: XABCFXXGZPWJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminohexanedioic acid
• IUPAC Traditional name: 3-aminohexanedioic acid
• Synonyms: 3-AMino-hexanedioic acid

Database IDs

• CAS Number: 5427-96-3

CALCULATED PROPERTIES

• Acid pKa: 3.4456425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.368609
• LogD (pH = 7.4): -6.099642
• Log P: -3.3507292
• Molar Refractivity: 35.912 cm^3
• Polarizability: 14.494345 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%