1-carbamoylcyclohexane-1-carboxylic acid

• ChemBase ID: 71394
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)N)(C(=O)O)CCCCC1
• Canonical SMILES: NC(=O)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C8H13NO3/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H2,9,10)(H,11,12)
• InChIKey: JBZXNOYXRHIMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-carbamoylcyclohexane-1-carboxylic acid
• Synonyms: 1-Carbamoylcyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 137307-65-4
• MDL Number: MFCD20644245
• PubChem SID: 162036984
• PubChem CID: 19373196

CALCULATED PROPERTIES

• Acid pKa: 4.0499363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6306808
• LogD (pH = 7.4): -2.2988102
• Log P: 0.8309208
• Molar Refractivity: 41.8863 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%