7-bromopyrido[3,2-d]pyrimidin-4-ol

• ChemBase ID: 51547
• Molecular Formular: C7H4BrN3O
• Molecular Mass: 226.03016
• Monoisotopic Mass: 224.95377376
• SMILES: c1(cnc2c(c1)ncnc2O)Br
• Canonical SMILES: Brc1cnc2c(c1)ncnc2O
• InChI: InChI=1S/C7H4BrN3O/c8-4-1-5-6(9-2-4)7(12)11-3-10-5/h1-3H,(H,10,11,12)
• InChIKey: NGLZIMDUQCALAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromopyrido[3,2-d]pyrimidin-4-ol
• IUPAC Traditional name: 7-bromopyrido[3,2-d]pyrimidin-4-ol
• Synonyms: 7-Bromopyrido[3,2-d]pyrimidin-4-ol; 7-Bromopyrido[3,2-d]pyrimidin-4-ol

Database IDs

• CAS Number: 573675-29-3
• MDL Number: MFCD12755861
• PubChem SID: 162056310
• PubChem CID: 22030040

CALCULATED PROPERTIES

• Acid pKa: 11.484292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6528511
• LogD (pH = 7.4): 1.6528497
• Log P: 1.6528853
• Molar Refractivity: 46.1888 cm^3
• Polarizability: 18.626669 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): C7H4BrN3O

DETAILS

Sigma Aldrich - ADE000060

Other Notes
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