(2E)-6-aminohex-2-enoic acid hydrochloride

• ChemBase ID: 160159
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=C\CCCN)/C(=O)O.Cl
• Canonical SMILES: NCCC/C=C/C(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c7-5-3-1-2-4-6(8)9;/h2,4H,1,3,5,7H2,(H,8,9);1H/b4-2+
• InChIKey: OULZEYQKBDXFKX-VEELZWTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-6-aminohex-2-enoic acid hydrochloride
• IUPAC Traditional name: (2E)-6-aminohex-2-enoic acid hydrochloride
• Synonyms: (2E)-6-Amino-2-hexenoic Acid Hydrochloride; (E)-6-Aminohex-2-enoic Acid Hydrochloride; (E)-6-Amino-2-hexenoic Acid Hydrochloride

Database IDs

• CAS Number: 19991-88-9
• PubChem SID: 162254294
• PubChem CID: 25027779

CALCULATED PROPERTIES

• Acid pKa: 4.774131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0583231
• LogD (pH = 7.4): -1.9986334
• Log P: -1.999523
• Molar Refractivity: 35.7531 cm^3
• Polarizability: 13.588985 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609990

(E)-6-Amino-2-hexenoic Acid is used in the preparation of anti-collagenase active agent.