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

• ChemBase ID: 75713
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1c2n(cc1c1ccc3c(c1)OCO3)cccn2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1cn2c(n1)nccc2
• InChI: InChI=1S/C13H9N3O2/c1-4-14-13-15-10(7-16(13)5-1)9-2-3-11-12(6-9)18-8-17-11/h1-7H,8H2
• InChIKey: SQORVQUIBGFWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04126148
• PubChem SID: 162040631
• PubChem CID: 3537784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4629847
• LogD (pH = 7.4): 1.4635962
• Log P: 1.4636041
• Molar Refractivity: 65.3207 cm^3
• Polarizability: 25.81612 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant