8-chloro-2H-[1,3]dioxolo[4,5-g]quinazoline

• ChemBase ID: 804005
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: c12c(cc3ncnc(c3c1)Cl)OCO2
• Canonical SMILES: Clc1ncnc2c1cc1OCOc1c2
• InChI: InChI=1S/C9H5ClN2O2/c10-9-5-1-7-8(14-4-13-7)2-6(5)11-3-12-9/h1-3H,4H2
• InChIKey: RZCJSVRGPHXBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2H-[1,3]dioxolo[4,5-g]quinazoline
• IUPAC Traditional name: 8-chloro-2H-[1,3]dioxolo[4,5-g]quinazoline
• Synonyms: 4-CHLORO-6,7-METHYLENEDIOXYQUINAZOLINE

Database IDs

• CAS Number: 72700-23-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8724866
• LogD (pH = 7.4): 1.8725175
• Log P: 1.8725178
• Molar Refractivity: 50.4335 cm^3
• Polarizability: 20.470095 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%