12-chloro-5-methyl-1,3,4,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaene

• ChemBase ID: 85256
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: n12c3c(cc(nn3)C)cc1CCC(=N2)Cl
• Canonical SMILES: Cc1cc2cc3n(c2nn1)N=C(CC3)Cl
• InChI: InChI=1S/C10H9ClN4/c1-6-4-7-5-8-2-3-9(11)14-15(8)10(7)13-12-6/h4-5H,2-3H2,1H3
• InChIKey: UHUWWMCDORAACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-5-methyl-1,3,4,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaene
• IUPAC Traditional name: 12-chloro-5-methyl-1,3,4,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaene
• Synonyms: 8-chloro-3-methyl-6,7-dihydropyridazino[4',3':4,5]pyrrolo[1,2-b]pyridazine

Database IDs

• MDL Number: MFCD00832466
• PubChem SID: 162072372
• PubChem CID: 303676

CALCULATED PROPERTIES

• Acid pKa: 19.17174
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48097676
• LogD (pH = 7.4): 0.53675795
• Log P: 0.53751504
• Molar Refractivity: 61.0614 cm^3
• Polarizability: 22.149263 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true