3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264809
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1ncccn1
• Canonical SMILES: OC(=O)c1oc2c(c1CSc1ncccn1)cccc2
• InChI: InChI=1S/C14H10N2O3S/c17-13(18)12-10(8-20-14-15-6-3-7-16-14)9-4-1-2-5-11(9)19-12/h1-7H,8H2,(H,17,18)
• InChIKey: NMGFPGCHTBZHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-[(pyrimidin-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD13358734
• PubChem SID: 164320719
• PubChem CID: 28880813

CALCULATED PROPERTIES

• Acid pKa: 3.089591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3158487
• LogD (pH = 7.4): -0.7515055
• Log P: 2.4971375
• Molar Refractivity: 76.0638 cm^3
• Polarizability: 29.766632 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%