3-(cyclohexylformamido)propanoic acid

• ChemBase ID: 267463
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(NCCC(=O)O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NCCC(=O)O
• InChI: InChI=1S/C10H17NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)(H,12,13)
• InChIKey: KSXXREBWTTXPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylformamido)propanoic acid
• IUPAC Traditional name: 3-(cyclohexylformamido)propanoic acid
• Synonyms: 3-(cyclohexylformamido)propanoic acid

Database IDs

• MDL Number: MFCD09050507
• PubChem SID: 164323373
• PubChem CID: 11983471

CALCULATED PROPERTIES

• Acid pKa: 4.6205373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.089540325
• LogD (pH = 7.4): -1.6872267
• Log P: 1.021886
• Molar Refractivity: 51.3488 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%