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

• ChemBase ID: 11156
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(nc(cc(n1)C)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
• InChIKey: ZISGTWODACVVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: (4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid; 2-((4,6-dimethylpyrimidin-2-yl)thio)acetic acid

Database IDs

• CAS Number: 55749-30-9
• MDL Number: MFCD00039707
• PubChem SID: 160974463
• PubChem CID: 41567

CALCULATED PROPERTIES

• Acid pKa: 2.7366207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3165858
• LogD (pH = 7.4): -2.617583
• Log P: -0.09438781
• Molar Refractivity: 50.8424 cm^3
• Polarizability: 19.389572 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false