3-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)carbamoyl]propanoic acid

• ChemBase ID: 15156
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c12c(ccc(c1)NC(=O)CCC(=O)O)COC2=O
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)CCC(=O)O
• InChI: InChI=1S/C12H11NO5/c14-10(3-4-11(15)16)13-8-2-1-7-6-18-12(17)9(7)5-8/h1-2,5H,3-4,6H2,(H,13,14)(H,15,16)
• InChIKey: WRGPQFBHRKQDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-oxo-1H-2-benzofuran-5-yl)carbamoyl]propanoic acid
• Synonyms: N-(3-Oxo-1,3-dihydro-isobenzofuran-5-yl)-succinamic acid

Database IDs

• MDL Number: MFCD00435707
• PubChem SID: 160978463
• PubChem CID: 1079573

CALCULATED PROPERTIES

• Acid pKa: 3.4373732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4612714
• LogD (pH = 7.4): -2.8026385
• Log P: 0.5905232
• Molar Refractivity: 62.3942 cm^3
• Polarizability: 23.215708 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false