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Home> Hot Product Listed P   > Propanoic acid,3-[[2-[[2-[(2-hydroxyethyl)amino]ethyl]amino]-5-nitrophenyl]sulfonyl]-
434-07-1 structure

Propanoic acid,3-[[2-[[2-[(2-hydroxyethyl)amino]ethyl]amino]-5-nitrophenyl]sulfonyl]-

Iupac Name:(2Z,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CAS No.:434-07-1
Molecular Weight:332.484
Molecular Formula:C32H31NO7 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChkey
ICMWWNHDUZJFDW-DHODBPELSA-N
Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)
C4)C
Properties
Melting Point
172-180℃
Vapour
1.23E-10mmHg at 25°C
Refractive Index
38 ° (C=1, CHCl3)
Alpha
34 o
Safety and Handling
Risk Statements
R40
Safety Statements
53-22-26-36/37/39-36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

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.

Response

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:332.484g/mol
  • Molecular Formula:C32H31NO7
  • Compound Is Canonicalized:True
  • Exact Mass:332.235
  • Monoisotopic Mass:332.235
  • Complexity:596
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgCI AoBSAAAAAAAgIAAAAAEAAEgAEBIAAQAAQAAEgAAAAIGIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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