6-amino-5-bromo-2-(ethylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 101909
• Molecular Formular: C6H8BrN3OS
• Molecular Mass: 250.11622
• Monoisotopic Mass: 248.95714489
• SMILES: n1c(nc(c(c1N)Br)O)SCC
• Canonical SMILES: CCSc1nc(N)c(c(n1)O)Br
• InChI: InChI=1S/C6H8BrN3OS/c1-2-12-6-9-4(8)3(7)5(11)10-6/h2H2,1H3,(H3,8,9,10,11)
• InChIKey: YPOIPHVGZOUXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromo-2-(ethylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-5-bromo-2-(ethylsulfanyl)pyrimidin-4-ol
• Synonyms: 6-amino-5-bromo-2-(ethylthio)pyrimidin-4-ol

Database IDs

• CAS Number: 77708-90-8
• MDL Number: MFCD00208895
• PubChem SID: 162088565
• PubChem CID: 2730414

CALCULATED PROPERTIES

• Acid pKa: 11.106783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.434427
• LogD (pH = 7.4): 2.4348545
• Log P: 2.434945
• Molar Refractivity: 55.1561 cm^3
• Polarizability: 20.04994 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%