4-[(furan-2-ylmethyl)carbamoyl]butanoic acid

• ChemBase ID: 14560
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(CNC(=O)CCCC(=O)O)ccco1
• Canonical SMILES: O=C(NCc1ccco1)CCCC(=O)O
• InChI: InChI=1S/C10H13NO4/c12-9(4-1-5-10(13)14)11-7-8-3-2-6-15-8/h2-3,6H,1,4-5,7H2,(H,11,12)(H,13,14)
• InChIKey: CJYCAWXLOMTTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)carbamoyl]butanoic acid
• Synonyms: 4-[(Furan-2-ylmethyl)-carbamoyl]-butyric acid

Database IDs

• MDL Number: MFCD00030577
• PubChem SID: 160977867
• PubChem CID: 1804667

CALCULATED PROPERTIES

• Acid pKa: 4.231146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0417179
• LogD (pH = 7.4): -2.7644875
• Log P: 0.24753891
• Molar Refractivity: 51.8604 cm^3
• Polarizability: 20.064753 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false