4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 287875
• Molecular Formular: C6H5ClN2O2S
• Molecular Mass: 204.6341
• Monoisotopic Mass: 203.97602609
• SMILES: O=C(c1cnc(SC)nc1Cl)O
• Canonical SMILES: CSc1ncc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)
• InChIKey: MYNMNRVNVCHWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 74840-34-9
• MDL Number: MFCD06643376
• PubChem SID: 180673406
• PubChem CID: 13857587

CALCULATED PROPERTIES

• Acid pKa: 3.7217505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.059769716
• LogD (pH = 7.4): -1.4584502
• Log P: 1.8385434
• Molar Refractivity: 48.5495 cm^3
• Polarizability: 17.902822 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%