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Pyrrolo[1,2-a]quinoxalin-4(5H)-one, 5-[2-(1-piperidinyl)ethyl]-,monohydrochloride structure
Pyrrolo[1,2-a]quinoxalin-4(5H)-one, 5-[2-(1-piperidinyl)ethyl]-,monohydrochloride structure

Pyrrolo[1,2-a]quinoxalin-4(5H)-one, 5-[2-(1-piperidinyl)ethyl]-,monohydrochloride

Iupac Name:(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]
-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride
CAS No.:82586-55-8
Molecular Weight:474.97704
1. Names and Identifiers
1.1 Name
Pyrrolo[1,2-a]quinoxalin-4(5H)-one, 5-[2-(1-piperidinyl)ethyl]-,monohydrochloride
1.2 CAS No.
82586-55-8
1.3 CID
54891
1.4 Molecular Formula
C10H20O2S2 (isomer)
1.5 Inchi
InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1
1.6 InChkey
IBBLRJGOOANPTQ-JKVLGAQCSA-N
1.7 Canonical Smiles
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl
1.8 Isomers Smiles
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
120-130 °C
4. Safety and Handling
4.1 Safety Statements
22-24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

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

6. Computational chemical data
  • Molecular Weight:474.97704g/mol
  • Molecular Formula:C10H20O2S2
  • Exact Mass:474.19215
  • Monoisotopic Mass:474.19215
  • Complexity:648
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:95.9
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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