6-amino-2-(benzylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 311221
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: n1c(nc(cc1N)O)SCc1ccccc1
• Canonical SMILES: Nc1nc(SCc2ccccc2)nc(c1)O
• InChI: InChI=1S/C11H11N3OS/c12-9-6-10(15)14-11(13-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15)
• InChIKey: USCKGDQJCBTIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(benzylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(benzylsulfanyl)pyrimidin-4-ol
• Synonyms: 2-(BENZYLMERCAPTO)-4-HYDROXY-6-AMINOPYRIMIDINE; 6-amino-2-(benzylthio)-4-pyrimidinol

Database IDs

• CAS Number: 37660-23-4
• MDL Number: MFCD00724414

CALCULATED PROPERTIES

• Acid pKa: 12.388313
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0314627
• LogD (pH = 7.4): 3.033823
• Log P: 3.0338576
• Molar Refractivity: 67.3973 cm^3
• Polarizability: 24.793127 Å^3
• Polar Surface Area: 72.03 Å^2

PROPERTIES

Product Information

• Purity: 98%