2-[(6-methylpyrimidin-4-yl)sulfanyl]acetic acid

• ChemBase ID: 118764
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: n1c(cc(nc1)C)SCC(=O)O
• Canonical SMILES: Cc1cc(SCC(=O)O)ncn1
• InChI: InChI=1S/C7H8N2O2S/c1-5-2-6(9-4-8-5)12-3-7(10)11/h2,4H,3H2,1H3,(H,10,11)
• InChIKey: CFSNFUIDTYQLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylpyrimidin-4-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-methylpyrimidin-4-yl)sulfanyl]acetic acid
• Synonyms: [(6-methylpyrimidin-4-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD09261748
• PubChem SID: 162103178
• PubChem CID: 1408698

CALCULATED PROPERTIES

• Acid pKa: 3.420417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7212507
• LogD (pH = 7.4): -2.877417
• Log P: 0.14492862
• Molar Refractivity: 46.6184 cm^3
• Polarizability: 17.621235 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.328

Product Information

• Purity: 95+%