2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 78391
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: N1c2c(cccc2)C=Cc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C=Cc1c(N2)cccc1
• InChI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
• InChIKey: LCGTWRLJTMHIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene; 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: dibenzazepine
• Synonyms: Iminostilbene; Dibenzazepine; 5H-Dibenz[b,f]azepine; Iminostilbene 97%; Iminostilbene; 5H-Dibenz[b,f]azepine; 2,2'-Iminostilbene; 5-Azadibenzo[a,e]cycloheptatriene; 5H-Dibenzo[b,f]azepine; NSC 123458; RP 9989; Iminostilbene; 亚氨基芪; 5H-二苯并[b,f]氮杂; 亚氨基芪

Database IDs

• CAS Number: 256-96-2
• EC Number: 205-970-0
• MDL Number: MFCD00005071
• Beilstein Number: 1343358
• PubChem SID: 24848600; 162043160
• PubChem CID: 9212
• CHEMBL: 243596
• Chemspider ID: 8857
• Wikipedia Title: Dibenzazepine

CALCULATED PROPERTIES

• Acid pKa: 19.469501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7797637
• LogD (pH = 7.4): 3.7797668
• Log P: 3.7797668
• Molar Refractivity: 63.941 cm^3
• Polarizability: 24.00977 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; dioxane: soluble50 mg/mL, clear; DMSO
• Apperance: Yellow Solid; yellow to orange powder
• Melting Point: 196-199 °C; 196-199 °C(lit.); 196-199°C; 197-199°C; 197-199°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (NT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C14H11N

DETAILS

Sigma Aldrich - 143650

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - I445000

A metabolite of Carbamazepine (CBZ) (C175840).

REFERENCES

• Lertratanangkoon, K., et al.: Drug Metab. Dispos., 10, 1 (1982)
• Deleu, D., et al.: Eur. J. Clin. Pharmacol., 57, 243 (1982)