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

• ChemBase ID: 11529
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(nc(cc(n1)C)C)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)
• InChIKey: BXVJYKWWKYAQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 433242-64-9
• MDL Number: MFCD03145485
• PubChem SID: 160974836
• PubChem CID: 2917118

CALCULATED PROPERTIES

• Acid pKa: 2.9195395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.027587777
• LogD (pH = 7.4): -1.4655888
• Log P: 1.1455623
• Molar Refractivity: 59.8603 cm^3
• Polarizability: 23.051304 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