3-bromo-1H,3aH-pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 275181
• Molecular Formular: C6H6BrN3
• Molecular Mass: 200.03594
• Monoisotopic Mass: 198.97450921
• SMILES: C12C(=CNN1C=CC=N2)Br
• Canonical SMILES: BrC1=CNN2C1N=CC=C2
• InChI: InChI=1S/C6H6BrN3/c7-5-4-9-10-3-1-2-8-6(5)10/h1-4,6,9H
• InChIKey: XQVXXULQNSIOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H,3aH-pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-bromo-1H,3aH-pyrazolo[1,5-a]pyrimidine
• Synonyms: 3-bromo-1H,3aH-pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD18839106
• PubChem SID: 164331091
• PubChem CID: 54593559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12131705
• LogD (pH = 7.4): 0.04650908
• Log P: 0.049129456
• Molar Refractivity: 53.7231 cm^3
• Polarizability: 15.6956415 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.107

Product Information

• Purity: 95%