2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 12950
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: n1c([nH]c(cc1=O)c1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(=O)cc([nH]1)c1ccccc1
• InChI: InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
• InChIKey: NVFIGQYDZXKAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: (4-Oxo-6-phenyl-1,4-dihydro-pyrimidin-2-yl-sulfanyl)-acetic acid

Database IDs

• CAS Number: 67466-26-6
• MDL Number: MFCD02734832
• PubChem SID: 160976257
• PubChem CID: 739041

CALCULATED PROPERTIES

• Acid pKa: 3.815109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6995349
• LogD (pH = 7.4): -2.2886524
• Log P: 0.98838735
• Molar Refractivity: 68.9843 cm^3
• Polarizability: 26.051115 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false