3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 10866
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(cc(n1)C)C)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc(C)cc(n1)C
• InChI: InChI=1S/C9H12N2O2S/c1-6-5-7(2)11-9(10-6)14-4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: MULFLAMWNBZYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid
• Synonyms: 2-(2-Carboxyethyl)thio-4,6-dimethylpyrimidine

Database IDs

• CAS Number: 247225-29-2
• MDL Number: MFCD00457968
• PubChem SID: 160974173
• PubChem CID: 675080

CALCULATED PROPERTIES

• Acid pKa: 3.0138953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5930049
• LogD (pH = 7.4): -2.078864
• Log P: 0.47154891
• Molar Refractivity: 55.4434 cm^3
• Polarizability: 21.217388 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false