5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid

• ChemBase ID: 240740
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1(C(=O)O)cc(c2cc3c(OCC3)cc2)cnc1
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C14H11NO3/c16-14(17)12-6-11(7-15-8-12)9-1-2-13-10(5-9)3-4-18-13/h1-2,5-8H,3-4H2,(H,16,17)
• InChIKey: MWENGLGTBLDDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16200866
• PubChem SID: 164296650
• PubChem CID: 54974551

CALCULATED PROPERTIES

• Acid pKa: 3.985493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17198631
• LogD (pH = 7.4): -1.3485159
• Log P: 1.5411528
• Molar Refractivity: 66.0663 cm^3
• Polarizability: 26.24958 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%