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

• ChemBase ID: 297201
• Molecular Formular: C7H3BrN4
• Molecular Mass: 223.02952
• Monoisotopic Mass: 221.95410812
• SMILES: c1c(cn2c(n1)c(cn2)C#N)Br
• Canonical SMILES: N#Cc1cnn2c1ncc(c2)Br
• InChI: InChI=1S/C7H3BrN4/c8-6-3-10-7-5(1-9)2-11-12(7)4-6/h2-4H
• InChIKey: IDYCEZBYNPADDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 6-bromopyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 6-Bromo-3-cyanopyrazolo[1,5-a]pyrimidine; 6-Bromopyrazolo[1,5-a]pyrimidine-3-carbonitrile; 6-bromopyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• CAS Number: 352637-44-6
• MDL Number: MFCD00461392
• PubChem SID: 180682732
• PubChem CID: 614285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2778186
• LogD (pH = 7.4): 1.2778214
• Log P: 1.2778214
• Molar Refractivity: 57.118 cm^3
• Polarizability: 17.209976 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%