2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carboxylic acid

• ChemBase ID: 312127
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: n1c(c(C(=O)O)cnc1SCc1ccccc1)O
• Canonical SMILES: OC(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C12H10N2O3S/c15-10-9(11(16)17)6-13-12(14-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)(H,13,14,15)
• InChIKey: FZQGMHMSZJMNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carboxylic acid
• Synonyms: 2-(benzylthio)-4-hydroxy-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 93185-33-2
• MDL Number: MFCD02675547

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6504136
• LogD (pH = 7.4): 0.22221848
• Log P: 3.575909
• Molar Refractivity: 69.6396 cm^3
• Polarizability: 26.027542 Å^3
• Polar Surface Area: 83.31 Å^2