CAS 494-19-9|10,11-Dihydro-5H-dibenzo[b,f]azepine|2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene|2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene|亚胺联苄|2-aza...

General Information

Structure

Molecular Formula

C₁₄H₁₃N

Molecular Mass

195.25972

Exact Mass

195.10479942

Charge

InChI

InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

InChIKey

ZSMRRZONCYIFNB-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)Nc1ccccc1CC2

Isomeric Smiles

N1c2c(CCc3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

19.674911

H Acceptors

H Donor

LogD (pH = 5.5)

3.9762845

LogD (pH = 7.4)

3.9762883

Log P

3.9762886

Molar Refractivity

62.8244

Polarizability

23.921215

Polar Surface Area

12.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

10,11-Dihydro-5H-dibenzo[b,f]azepine亚胺联苄10,11-二氢-5H-二苯并[b,f]氮杂卓Iminodibenzyl10,11-Dihydro-5H-dibenz[b,f]azepineIMINO DIBENZYL二苯基亚胺Iminodibenzyl10,11-Dihydro-5H-dibenz[b,f]azepine2,2'-Iminodibenzyl2,2'-Iminobibenzyl亚胺联苄亚氨基二苄NSC 7211010,11-Dihydrodibenz[b,f]azepineIminobibenzyl

IUPAC name

2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene

IUPAC Traditional name

2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

Beilstein Number

PubChem SID

2488039824895929162058243

PubChem CID

10308

Registration numbers

Properties

Physical Property

104-108°C

105-108 °C(lit.)

104-108 °C

105-108°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05201607

MP Biomedicals Rare Chemical collection

Sigma Aldrich

I1308

Packaging
25 g in glass bottle

TRC

D448870

10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose.

Molecule Details

References

PubChem Literature

From Data Sources

• Christiansen, J. et al.: J. Pharm. Pharmacol., 25, 604 (1970)

• Nagaraja, P. et al.: Anal. Biochem., 395, 231 (1970)

• Hackett, A.M. et al.: Xenobiotica, 14, 491 (1970)

• Crammer, J.L. et al.: Psychopharmacologia, 18, 26 (1970)

References

Bioactivity

PubChem BioAssay

Bioactivity