3-(1-benzofuran-2-yl)propanoic acid

• ChemBase ID: 250870
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: o1c(cc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc2c(o1)cccc2
• InChI: InChI=1S/C11H10O3/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: RSCSQNQHINMHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)propanoic acid
• Synonyms: 3-(1-benzofuran-2-yl)propanoic acid

Database IDs

• CAS Number: 21683-86-3
• MDL Number: MFCD07690609
• PubChem SID: 164306780
• PubChem CID: 7131591

CALCULATED PROPERTIES

• Acid pKa: 4.783839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1869231
• LogD (pH = 7.4): -0.58840156
• Log P: 1.9787798
• Molar Refractivity: 50.8392 cm^3
• Polarizability: 20.733852 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%