2-(2H-1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine

• ChemBase ID: 75717
• Molecular Formular: C13H8BrN3O2
• Molecular Mass: 318.12552
• Monoisotopic Mass: 316.97998851
• SMILES: n12c(nc(c1Br)c1ccc3c(c1)OCO3)nccc2
• Canonical SMILES: Brc1c(nc2n1cccn2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2
• InChIKey: KPKOQVHYBPOHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine

Database IDs

• MDL Number: MFCD04126335
• PubChem SID: 162040635
• PubChem CID: 5170670

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9326595
• LogD (pH = 7.4): 1.9327115
• Log P: 1.9327122
• Molar Refractivity: 72.7255 cm^3
• Polarizability: 28.64973 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant