2-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 67603
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: c1(ncc(cn1)C(=O)O)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: BIJIAHGQTQWGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Methylthio)pyrimidine-5-carboxylic acid; 2-(methylthio)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 110099-94-0
• MDL Number: MFCD07394096
• PubChem SID: 162033338
• PubChem CID: 3631794

CALCULATED PROPERTIES

• Acid pKa: 3.8302157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6590629
• LogD (pH = 7.4): -2.2341008
• Log P: 1.0143216
• Molar Refractivity: 42.6834 cm^3
• Polarizability: 15.863322 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%