1-aminocycloheptane-1-carboxamide

• ChemBase ID: 59200
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C1CCCC(CC1)(C(=O)N)N
• Canonical SMILES: NC(=O)C1(N)CCCCCC1
• InChI: InChI=1S/C8H16N2O/c9-7(11)8(10)5-3-1-2-4-6-8/h1-6,10H2,(H2,9,11)
• InChIKey: KMIKLGPOGVJVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocycloheptane-1-carboxamide
• IUPAC Traditional name: 1-aminocycloheptane-1-carboxamide
• Synonyms: 1-Aminocycloheptanecarboxamide

Database IDs

• CAS Number: 906075-26-1
• MDL Number: MFCD10686671
• PubChem SID: 162063963
• PubChem CID: 28818796

CALCULATED PROPERTIES

• Acid pKa: 16.48787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.312967
• LogD (pH = 7.4): -0.8504003
• Log P: 0.5175682
• Molar Refractivity: 43.4806 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.619

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%