6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 275184
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: c12n(nc(c1C=O)C)cc(cn2)Br
• Canonical SMILES: O=Cc1c(C)nn2c1ncc(c2)Br
• InChI: InChI=1S/C8H6BrN3O/c1-5-7(4-13)8-10-2-6(9)3-12(8)11-5/h2-4H,1H3
• InChIKey: UBHLLXKKUAITTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• Synonyms: 6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD08106837
• PubChem SID: 164331094
• PubChem CID: 17096149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2655411
• LogD (pH = 7.4): 1.2655971
• Log P: 1.2655977
• Molar Refractivity: 62.5719 cm^3
• Polarizability: 19.036242 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%