6-[(2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 41104
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C(=O)(Nc1c(OC)cccc1)C1C(C(=O)O)CC=CC1
• Canonical SMILES: COc1ccccc1NC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C15H17NO4/c1-20-13-9-5-4-8-12(13)16-14(17)10-6-2-3-7-11(10)15(18)19/h2-5,8-11H,6-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: DCJSHKQYJZNXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-[(2-Methoxyanilino)carbonyl]-3-cyclohexene-1-carboxylic acid

Database IDs

• MDL Number: MFCD01062916
• PubChem SID: 162045867
• PubChem CID: 2763810

CALCULATED PROPERTIES

• Acid pKa: 4.126311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63895243
• LogD (pH = 7.4): -1.05461
• Log P: 2.02761
• Molar Refractivity: 75.9429 cm^3
• Polarizability: 28.343071 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 144 °C; 143-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%