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

• ChemBase ID: 40834
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(C1C(C(=O)O)CC=CC1)NCc1occc1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NCc1ccco1
• InChI: InChI=1S/C13H15NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h1-4,7,10-11H,5-6,8H2,(H,14,15)(H,16,17)
• InChIKey: CKLUNBZKIOXZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(furan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(furan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-{[(2-Furylmethyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid

Database IDs

• MDL Number: MFCD00091304
• PubChem SID: 162045597
• PubChem CID: 350818

CALCULATED PROPERTIES

• Acid pKa: 4.4521217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13126877
• LogD (pH = 7.4): -1.8948547
• Log P: 0.9524326
• Molar Refractivity: 64.9248 cm^3
• Polarizability: 24.580132 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%