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N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide structure
N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide structure

N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide

Iupac Name:(2R)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid
CAS No.: 13189-98-5
Molecular Weight:179.23732
Modify Date.: 2022-02-11 09:37
1. Names and Identifiers
1.1 Name
N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide
1.2 CAS No.
13189-98-5
1.3 CID
134669
1.4 Molecular Formula
C31H33Fe2NO2 (isomer)
1.5 Inchi
InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
1.6 InChkey
KINWYTAUPKOPCQ-YFKPBYRVSA-N
1.7 Canonical Smiles
C(CO)CSCC(C(=O)O)N
1.8 Isomers Smiles
C(CO)CSC[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
210.9°C -212.5°C
3.1 Refractive index
1.558
3.1 Vapour pressure
1.92E-06mmHg at 25°C
3.1 Precise Quality
179.06200
3.1 PSA
108.85000
3.1 logP
0.21420
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 179.23732g/mol
  • Molecular Formula: C31H33Fe2NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -3
  • Exact Mass: 179.06161445
  • Monoisotopic Mass: 179.06161445
  • Complexity: 120
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 109
  • Heavy Atom Count: 11
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjlwAaACABAAggIAACQCAAAAAAAABAAAIGAAAACEAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation