2-chloro-5-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoic acid

• ChemBase ID: 35975
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: C1(=NC(C=CN1c1cc(C(=O)O)c(cc1)Cl)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H13ClN2O2S/c1-13(2)5-6-16(12(19)15-13)8-3-4-10(14)9(7-8)11(17)18/h3-7H,1-2H3,(H,15,19)(H,17,18)
• InChIKey: QJTQVSINYMDFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzoic acid
• Synonyms: 2-Chloro-5-(2-mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzoic acid

Database IDs

• MDL Number: MFCD12027436
• PubChem SID: 160999282
• PubChem CID: 25220160

CALCULATED PROPERTIES

• Acid pKa: 3.254841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.936254
• LogD (pH = 7.4): -0.22122571
• Log P: 2.466103
• Molar Refractivity: 79.375 cm^3
• Polarizability: 29.589542 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false