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

• ChemBase ID: 167841
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(=O)[nH]c2c(n(c3c1cccc3)C)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2n(c2c1cccc2)C
• InChI: InChI=1S/C14H12N2O/c1-16-12-8-4-2-6-10(12)14(17)15-11-7-3-5-9-13(11)16/h2-9H,1H3,(H,15,17)
• InChIKey: BUZIDFSLFHEORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: N-des-[2-(Dimethylamino)ethyl]dibenzepin; 5,10-Dihydro-5-methyl-11H-dibenzo[b,e][1,4]diazepin-11-one

Database IDs

• CAS Number: 5026-42-6
• PubChem SID: 162261974
• PubChem CID: 12259534

CALCULATED PROPERTIES

• Acid pKa: 11.753683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7554865
• LogD (pH = 7.4): 2.7554684
• Log P: 2.7554867
• Molar Refractivity: 68.9164 cm^3
• Polarizability: 25.188606 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Tan Solid
• Melting Point: 211-214°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D453370

Dibenzepin (D416920) derivative. Pharmaceutically active compound.