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

• ChemBase ID: 41128
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(c(nc(nc1)SC)C)C(=O)O
• Canonical SMILES: CSc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11)
• InChIKey: AOPKZVQATOWLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Methyl-2-(methylsulphanyl)pyrimidine-5-carboxylic acid; 5-Carboxy-4-methyl-2-(methylthio)pyrimidine; 5-Carboxy-4-methyl-2-(methylsulphanyl)pyrimidine; 4-Methyl-2-(methylthio)pyrimidine-5-carboxylic acid; 4-Methyl-2-(methylsulfanyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 98276-75-6
• MDL Number: MFCD02187391
• PubChem SID: 162045891
• PubChem CID: 3613356

CALCULATED PROPERTIES

• Acid pKa: 3.662945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6980925
• LogD (pH = 7.4): -2.177896
• Log P: 1.1456918
• Molar Refractivity: 47.2749 cm^3
• Polarizability: 17.614292 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%