5,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase ID: 167057
• Molecular Formular: C14H9Cl2NO
• Molecular Mass: 278.13336
• Monoisotopic Mass: 277.00611927
• SMILES: C1Cc2c(C(=O)c3c1ccc(n3)Cl)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=O)nc(cc1)Cl
• InChI: InChI=1S/C14H9Cl2NO/c15-10-4-5-11-9(7-10)2-1-8-3-6-12(16)17-13(8)14(11)18/h3-7H,1-2H2
• InChIKey: HGCFDJOSJCJZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,13-dichloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• IUPAC Traditional name: 5,13-dichloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• Synonyms: 2,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one

Database IDs

• CAS Number: 133330-61-7
• PubChem SID: 162261190
• PubChem CID: 10612598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.59216
• LogD (pH = 7.4): 4.59216
• Log P: 4.59216
• Molar Refractivity: 73.0557 cm^3
• Polarizability: 27.697002 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator