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1H-1-Benzazepine-1-acetamide,3-[[[(4-chlorophenyl)amino]carbonyl]amino]-N-(1,1-dimethylethyl)-2,3,4,5-tetrahydro-2-oxo-5-phenyl- structure
1H-1-Benzazepine-1-acetamide,3-[[[(4-chlorophenyl)amino]carbonyl]amino]-N-(1,1-dimethylethyl)-2,3,4,5-tetrahydro-2-oxo-5-phenyl- structure

1H-1-Benzazepine-1-acetamide,3-[[[(4-chlorophenyl)amino]carbonyl]amino]-N-(1,1-dimethylethyl)-2,3,4,5-tetrahydro-2-oxo-5-phenyl-

Iupac Name:(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CAS No.:13139-14-5
Molecular Weight:304.34
1. Names and Identifiers
1.1 Name
1H-1-Benzazepine-1-acetamide,3-[[[(4-chlorophenyl)amino]carbonyl]amino]-N-(1,1-dimethylethyl)-2,3,4,5-tetrahydro-2-oxo-5-phenyl-
1.2 CAS No.
13139-14-5
1.3 CID
83169
1.4 Molecular Formula
C30H33N3O4 (isomer)
1.5 Inchi
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
1.6 InChkey
NFVNYBJCJGKVQK-ZDUSSCGKSA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
1.8 Isomers Smiles
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
2. Properties
3.1 Density
1.371
3.1 Melting point
136 °C (dec.)(lit.)
3.1 Boiling point
385.8°C at 760 mmHg
3.1 Refractive index
-17.5 ° (C=2, DMF)
3.1 Flash Point
201.1°C
3.1 Vapour pressure
2.63E-12mmHg at 25°C
3.1 Precise Quality
304.14200
3.1 PSA
91.42000
3.1 logP
3.07920
3. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
22-24/25-36-26
4.1 Hazard Class
IRRITANT
4.1 RIDADR
OTH
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:304.34g/mol
  • Molecular Formula:C30H33N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:304.14230712
  • Monoisotopic Mass:304.14230712
  • Complexity:419
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.4
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • 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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