4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid

• ChemBase ID: 12747
• Molecular Formular: C12H10ClNO4
• Molecular Mass: 267.6651
• Monoisotopic Mass: 267.02983549
• SMILES: C(=O)(CCC(=O)c1oc2c(c1N)cc(cc2)Cl)O
• Canonical SMILES: OC(=O)CCC(=O)c1oc2c(c1N)cc(cc2)Cl
• InChI: InChI=1S/C12H10ClNO4/c13-6-1-3-9-7(5-6)11(14)12(18-9)8(15)2-4-10(16)17/h1,3,5H,2,4,14H2,(H,16,17)
• InChIKey: OYWVJYAUHLAGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-amino-5-chloro-1-benzofuran-2-yl)-4-oxobutanoic acid
• Synonyms: 4-(3-Amino-5-chloro-benzofuran-2-yl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD00445251
• PubChem SID: 160976054
• PubChem CID: 606732

CALCULATED PROPERTIES

• Acid pKa: 4.368991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69973403
• LogD (pH = 7.4): -1.0517122
• Log P: 1.8599993
• Molar Refractivity: 65.5779 cm^3
• Polarizability: 25.71451 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false