4-(bromomethyl)-1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole

• ChemBase ID: 239086
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: c12c(n(nc1)C)CCOC2CBr
• Canonical SMILES: Cn1ncc2c1CCOC2CBr
• InChI: InChI=1S/C8H11BrN2O/c1-11-7-2-3-12-8(4-9)6(7)5-10-11/h5,8H,2-4H2,1H3
• InChIKey: VANGIYGZEDKQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole
• IUPAC Traditional name: 4-(bromomethyl)-1-methyl-4H,6H,7H-pyrano[4,3-c]pyrazole
• Synonyms: 4-(bromomethyl)-1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole

Database IDs

• MDL Number: MFCD22392050
• PubChem SID: 164294996
• PubChem CID: 71756328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9177025
• LogD (pH = 7.4): 0.9178214
• Log P: 0.91782296
• Molar Refractivity: 61.823 cm^3
• Polarizability: 18.97661 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%