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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:1-(2-chloropyridin-4-yl)-3-phenylurea
CAS No.: 68157-60-8
Molecular Weight:247.682
Modify Date.: 2022-02-11 09:54
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.
68157-60-8
1.3 CID
93379
1.4 Molecular Formula
C31H33Fe2NO2 (isomer)
1.5 Inchi
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
1.6 InChkey
GPXLRLUVLMHHIK-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
1.8 Isomers Smiles
C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
2. Properties
3.1 Melting point
170-172℃
3.1 Refractive index
1.705
3.1 Precise Quality
247.05100
3.1 PSA
54.02000
3.1 logP
3.52500
3. Safety and Handling
4.1 Risk Statements
R36/37
4.1 Safety Statements
26-36
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 RIDADR
UN3077
4.1 WGK Germany
3
4.1 RTECS
YS7182500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 247.682g/mol
  • Molecular Formula: C31H33Fe2NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 247.0512396
  • Monoisotopic Mass: 247.0512396
  • Complexity: 256
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 54
  • Heavy Atom Count: 17
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIQAAAACArBEiQ9wJLIEACoADRnVACCgCAxByAI2CA4ZpiIIGLB09GEJAholALIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation