7-bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol

• ChemBase ID: 51548
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: c1(cnc2c(c1)nc(nc2O)C)Br
• Canonical SMILES: Brc1cnc2c(c1)nc(nc2O)C
• InChI: InChI=1S/C8H6BrN3O/c1-4-11-6-2-5(9)3-10-7(6)8(13)12-4/h2-3H,1H3,(H,11,12,13)
• InChIKey: SUAHOXUNIGVBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol
• IUPAC Traditional name: 7-bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol
• Synonyms: 7-Bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol; 7-Bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD16628210
• PubChem SID: 162056311
• PubChem CID: 49761563

CALCULATED PROPERTIES

• Acid pKa: 11.759652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2147193
• LogD (pH = 7.4): 2.2147036
• Log P: 2.214722
• Molar Refractivity: 50.8132 cm^3
• Polarizability: 20.365795 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H6BrN3O

DETAILS

Sigma Aldrich - ADE000061

Other Notes
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Legal Information
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