4-hydroxycyclohexane-1-carboxamide

• ChemBase ID: 265941
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(C1CCC(CC1)O)N
• Canonical SMILES: OC1CCC(CC1)C(=O)N
• InChI: InChI=1S/C7H13NO2/c8-7(10)5-1-3-6(9)4-2-5/h5-6,9H,1-4H2,(H2,8,10)
• InChIKey: UCUHQXIAXJMZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxycyclohexane-1-carboxamide
• IUPAC Traditional name: 4-hydroxycyclohexane-1-carboxamide
• Synonyms: 4-hydroxycyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD15209564
• PubChem SID: 164321851
• PubChem CID: 14022790

CALCULATED PROPERTIES

• Acid pKa: 16.452595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.30350557
• LogD (pH = 7.4): -0.30350465
• Log P: -0.30350465
• Molar Refractivity: 37.3376 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -1.17

Product Information

• Purity: 95%