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Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-[(4-chlorophenyl)methyl]-2,11-dimethyl- structure
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-[(4-chlorophenyl)methyl]-2,11-dimethyl- structure

Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-[(4-chlorophenyl)methyl]-2,11-dimethyl-

Iupac Name:5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CAS No.:168273-06-1
Molecular Weight:463.79
1. Names and Identifiers
1.1 Name
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-[(4-chlorophenyl)methyl]-2,11-dimethyl-
1.2 CAS No.
168273-06-1
1.3 CID
104850
1.4 Molecular Formula
C15H24N2O3 (isomer)
1.5 Inchi
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
1.6 InChkey
JZCPYUJPEARBJL-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
1.8 Isomers Smiles
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
2. Properties
3.1 Melting point
230-240℃
3.1 Refractive index
1.668
3.1 Precise Quality
462.07800
3.1 PSA
50.16000
3.1 logP
6.26740
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H372 Causes damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:463.79g/mol
  • Molecular Formula:C15H24N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.5
  • Exact Mass:462.078094
  • Monoisotopic Mass:462.078094
  • Complexity:583
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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