1-acetamidocycloheptane-1-carboxylic acid

• ChemBase ID: 254166
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(C(=O)O)(NC(=O)C)CCCCCC1
• Canonical SMILES: OC(=O)C1(CCCCCC1)NC(=O)C
• InChI: InChI=1S/C10H17NO3/c1-8(12)11-10(9(13)14)6-4-2-3-5-7-10/h2-7H2,1H3,(H,11,12)(H,13,14)
• InChIKey: XTOSNSUPTFBSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetamidocycloheptane-1-carboxylic acid
• IUPAC Traditional name: 1-acetamidocycloheptane-1-carboxylic acid
• Synonyms: 1-acetamidocycloheptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13633884
• PubChem SID: 164310076
• PubChem CID: 43244418

CALCULATED PROPERTIES

• Acid pKa: 4.1135736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25744605
• LogD (pH = 7.4): -1.9470052
• Log P: 1.1433574
• Molar Refractivity: 51.1022 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%