5-chloro-3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 77527
• Molecular Formular: C13H11ClN2
• Molecular Mass: 230.69284
• Monoisotopic Mass: 230.06107604
• SMILES: n1nc(cc2c1c1c(cccc1)CCC2)Cl
• Canonical SMILES: Clc1nnc2c(c1)CCCc1c2cccc1
• InChI: InChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2
• InChIKey: PJMKITDIWYPIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 5-chloro-3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 3-Chloro-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazine

Database IDs

• CAS Number: 25823-53-4
• MDL Number: MFCD06801335
• PubChem SID: 162042399
• PubChem CID: 14126159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6407838
• LogD (pH = 7.4): 3.6407864
• Log P: 3.6407864
• Molar Refractivity: 67.2759 cm^3
• Polarizability: 26.090338 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant