5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxylic acid

• ChemBase ID: 13493
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1cc(oc1CSc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H12N2O3S/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-10(17-9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: HWENPASLBBETFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxylic acid
• Synonyms: 5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)furan-2-carboxylic acid; 5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-furan-2-carboxylic acid; 5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-2-furoic acid

Database IDs

• CAS Number: 438622-94-7
• MDL Number: MFCD03016676
• PubChem SID: 160976800
• PubChem CID: 654912

CALCULATED PROPERTIES

• Acid pKa: 2.9567363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6324518
• LogD (pH = 7.4): -1.736199
• Log P: 0.89763916
• Molar Refractivity: 68.9506 cm^3
• Polarizability: 25.838085 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false