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

• ChemBase ID: 254921
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n12c(cc(n1)C)ncc(c2)Br
• Canonical SMILES: Brc1cnc2n(c1)nc(c2)C
• InChI: InChI=1S/C7H6BrN3/c1-5-2-7-9-3-6(8)4-11(7)10-5/h2-4H,1H3
• InChIKey: JUWPPXBKRXAJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916256-65-0
• MDL Number: MFCD09863428
• PubChem SID: 164310831
• PubChem CID: 15980041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5528288
• LogD (pH = 7.4): 1.553092
• Log P: 1.5530955
• Molar Refractivity: 55.9879 cm^3
• Polarizability: 17.055828 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C; 137-138°C
• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%