6-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 275185
• Molecular Formular: C7H4BrN3O
• Molecular Mass: 226.03016
• Monoisotopic Mass: 224.95377376
• SMILES: c12n(ncc2C=O)cc(cn1)Br
• Canonical SMILES: O=Cc1cnn2c1ncc(c2)Br
• InChI: InChI=1S/C7H4BrN3O/c8-6-2-9-7-5(4-12)1-10-11(7)3-6/h1-4H
• InChIKey: QNBGYVMMIRJOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839109
• PubChem SID: 164331095
• PubChem CID: 54593562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1342223
• LogD (pH = 7.4): 1.1342275
• Log P: 1.1342276
• Molar Refractivity: 57.9804 cm^3
• Polarizability: 17.31231 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%