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MOLPORT-002-467-514 structure
MOLPORT-002-467-514 structure

MOLPORT-002-467-514

Iupac Name:methyl 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate
CAS No.:122188-02-7
Molecular Weight:301.38000
1. Names and Identifiers
1.1 Name
MOLPORT-002-467-514
1.2 Synonyms

1-[4-(methylamino)-3-nitrobenzenesulfonyl]piperidine-4-carboxylic acid 1-{[4-(methylamino)-3-nitrophenyl]sulfonyl}piperidine-4-carboxylic acid AC1Q40VE EN300-11019 NE50425 ZINC3888630

1.3 CAS No.
122188-02-7
1.4 CID
527310
1.5 Molecular Formula
C25H25N3O6S (isomer)
1.6 Inchi
InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3
1.7 InChkey
CRRWJZHQYUTACF-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC
1.9 Isomers Smiles
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC
2. Properties
2.1 Vapour
3.37E-08mmHg at 25°C
2.2 Refractive Index
1.566
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:301.38000g/mol
  • Molecular Formula:C25H25N3O6S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:301.16779360
  • Monoisotopic Mass:301.16779360
  • Complexity:413
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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