6,7-dimethoxy-4-(piperazin-1-yl)quinazoline

• ChemBase ID: 66858
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1cnc(c2cc(c(cc12)OC)OC)N1CCNCC1
• Canonical SMILES: COc1cc2c(cc1OC)ncnc2N1CCNCC1
• InChI: InChI=1S/C14H18N4O2/c1-19-12-7-10-11(8-13(12)20-2)16-9-17-14(10)18-5-3-15-4-6-18/h7-9,15H,3-6H2,1-2H3
• InChIKey: HGQPTOFRZXUHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-(piperazin-1-yl)quinazoline
• IUPAC Traditional name: 6,7-dimethoxy-4-(piperazin-1-yl)quinazoline
• Synonyms: 6,7-Dimethoxy-4-piperazin-1-yl-quinazoline

Database IDs

• CAS Number: 21584-72-5
• MDL Number: MFCD04973792
• PubChem SID: 162032594
• PubChem CID: 2758484

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8685337
• LogD (pH = 7.4): -0.11090843
• Log P: 1.276293
• Molar Refractivity: 77.2244 cm^3
• Polarizability: 30.378614 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%