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

• ChemBase ID: 11527
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(cc(n1)C)C)SC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C9H12N2O2S/c1-5-4-6(2)11-9(10-5)14-7(3)8(12)13/h4,7H,1-3H3,(H,12,13)
• InChIKey: OFYICVNRPJIHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 433242-31-0
• MDL Number: MFCD02244111
• PubChem SID: 160974834
• PubChem CID: 2772428

CALCULATED PROPERTIES

• Acid pKa: 2.8199284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6618801
• LogD (pH = 7.4): -2.025007
• Log P: 0.5620578
• Molar Refractivity: 55.3363 cm^3
• Polarizability: 21.219492 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