3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264814
• Molecular Formular: C14H10N2O4S
• Molecular Mass: 302.3052
• Monoisotopic Mass: 302.03612781
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1nc(ccn1)O
• Canonical SMILES: Oc1ccnc(n1)SCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
• InChIKey: SITGGWISEFDAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• Synonyms: 3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD13383585
• PubChem SID: 164320724
• PubChem CID: 28981920

CALCULATED PROPERTIES

• Acid pKa: 3.0775318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60655636
• LogD (pH = 7.4): -0.46065596
• Log P: 2.889344
• Molar Refractivity: 78.3582 cm^3
• Polarizability: 30.395403 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.082

Product Information

• Purity: 95%