1,2,3,4,5,8-hexahydroazocine-3-carboxamide

• ChemBase ID: 280931
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C(=O)(C1CNCC=CCC1)N
• Canonical SMILES: NC(=O)C1CNCC=CCC1
• InChI: InChI=1S/C8H14N2O/c9-8(11)7-4-2-1-3-5-10-6-7/h1,3,7,10H,2,4-6H2,(H2,9,11)/b3-1-
• InChIKey: GJGIUAWBNJKNOI-IWQZZHSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,8-hexahydroazocine-3-carboxamide
• IUPAC Traditional name: 1,2,3,4,5,8-hexahydroazocine-3-carboxamide
• Synonyms: 1,2,3,4,5,8-hexahydroazocine-3-carboxamide

Database IDs

• MDL Number: MFCD10686965
• PubChem SID: 180666462
• PubChem CID: 43810923

CALCULATED PROPERTIES

• Acid pKa: 16.699486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.279444
• LogD (pH = 7.4): -2.3006563
• Log P: -0.08767985
• Molar Refractivity: 44.9081 cm^3
• Polarizability: 17.228497 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%