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Home> Hot Product Listed T   > T6790460
151213-43-3 structure

T6790460

Iupac Name:(4aR,7aR)-6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CAS No.:151213-43-3
Molecular Weight:216.32
Molecular Formula:C21H19F2N5O (isomer)
Names and Identifiers
Synonyms

3-(2,5-dimethylpyrrolidin-1-yl)-1-(4-methoxy-3-nitrobenzoyl)piperidine MCULE-1953308740 MOLPORT-009-350-928 Z852166082

Inchi
InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+/m1/s1
InChkey
AFYZAHZKOFBVLE-KGLIPLIRSA-N
Canonical Smiles
C1CC2CN(CC2NC1)CC3=CC=CC=C3
Properties
Vapour
0.000283mmHg at 25°C
Refractive Index
1.557
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 repeated exposure, 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

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H332 Harmful if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P314 Get medical advice/attention if you feel unwell.

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

Computational chemical data
  • Molecular Weight:216.32g/mol
  • Molecular Formula:C21H19F2N5O
  • Compound Is Canonicalized:True
  • Exact Mass:216.163
  • Monoisotopic Mass:216.163
  • Complexity:223
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:15.3A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:2
  • 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: AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHAAQAAAADSjBGAQwAIPAAACA AiBCAACCAAAgAAAIiIAIBIgIYCKA0RGUIAhgkACIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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