3-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoic acid

• ChemBase ID: 35978
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: C1(=NC(C=CN1c1cc(C(=O)O)ccc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O2S/c1-13(2)6-7-15(12(18)14-13)10-5-3-4-9(8-10)11(16)17/h3-8H,1-2H3,(H,14,18)(H,16,17)
• InChIKey: DSVNQWXBKZMYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzoic acid
• Synonyms: 3-(2-Mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzoic acid

Database IDs

• MDL Number: MFCD12027439
• PubChem SID: 160999285
• PubChem CID: 25220163

CALCULATED PROPERTIES

• Acid pKa: 4.0709624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.136669
• LogD (pH = 7.4): -0.03896206
• Log P: 2.3664124
• Molar Refractivity: 74.5702 cm^3
• Polarizability: 27.678104 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