3-[(4-bromophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

• ChemBase ID: 44059
• Molecular Formular: C11H8BrN5O
• Molecular Mass: 306.11812
• Monoisotopic Mass: 304.9912219
• SMILES: n1(nnc2c1ncnc2O)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1nnc2c1ncnc2O
• InChI: InChI=1S/C11H8BrN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
• InChIKey: QQBQDZLKGTUOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• IUPAC Traditional name: 3-[(4-bromophenyl)methyl]-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• Synonyms: 3-(4-Bromobenzyl)-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-7-ol; 3-(4-bromobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

Database IDs

• MDL Number: MFCD09027111
• PubChem SID: 162048822
• PubChem CID: 18526263

CALCULATED PROPERTIES

• Acid pKa: 10.963824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6530247
• LogD (pH = 7.4): 2.6529112
• Log P: 2.6530278
• Molar Refractivity: 80.4208 cm^3
• Polarizability: 26.177889 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%