6-chloro-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 164189
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: [nH]1c2c([nH]c(=O)c3c1cccc3)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)c1c([nH]2)cccc1
• InChI: InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
• InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 6-chloro-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one

Database IDs

• CAS Number: 50892-62-1
• PubChem SID: 162258324
• PubChem CID: 3653116

CALCULATED PROPERTIES

• Acid pKa: 10.983453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.435854
• LogD (pH = 7.4): 4.4357476
• Log P: 4.4358554
• Molar Refractivity: 68.8245 cm^3
• Polarizability: 25.20212 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Pale Brown Solid
• Melting Point: 233-236°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C365250

A useful intermediate for the preparation of pharmaceutical actives and fine chemicals.