2-(methylsulfanyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 66709
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: c1(nc(ccn1)C(=O)O)SC
• Canonical SMILES: CSc1nccc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: IAGNLKODEFUQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 2-(methylthio)pyrimidine-4-carboxylic acid; 2-Methylsulfanylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1126-44-9
• MDL Number: MFCD09834808
• PubChem SID: 162032445
• PubChem CID: 295775

CALCULATED PROPERTIES

• Acid pKa: 3.4886403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61232203
• LogD (pH = 7.4): -1.9815434
• Log P: 1.4001719
• Molar Refractivity: 42.3114 cm^3
• Polarizability: 15.86772 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%