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

• ChemBase ID: 36489
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: C1(=NC(C=CN1c1cc(C(=O)O)c(cc1)O)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H14N2O3S/c1-13(2)5-6-15(12(19)14-13)8-3-4-10(16)9(7-8)11(17)18/h3-7,16H,1-2H3,(H,14,19)(H,17,18)
• InChIKey: PLPADIQMJRLELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027765
• PubChem SID: 160999796
• PubChem CID: 25220173

CALCULATED PROPERTIES

• Acid pKa: 2.9357326
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6159552
• LogD (pH = 7.4): -0.32724378
• Log P: 1.9109354
• Molar Refractivity: 76.5511 cm^3
• Polarizability: 28.307121 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false