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Home> Hot Product Listed S   > STOCK6S-87471
105826-92-4 structure

STOCK6S-87471

Iupac Name:[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate;hydrochloride
CAS No.:105826-92-4
Molecular Weight:320.817
Molecular Formula:C17H26N2O4 (isomer)
Names and Identifiers
Synonyms

2-{4-[3-(4-methoxyphenyl)-5-oxo-4h,6h,7h-imidazo[4,5-b]pyridin-7-yl]phenoxy}acetamide 2-{4-[5-hydroxy-3-(4-methoxyphenyl)-6,7-dihydro-3h-imidazo[4,5-b]pyridin-7-yl]phenoxy}acetamide AKOS005586576 AKOS032408047 MCULE-9611722038 MOLPORT-006-812-899 MOLPORT-008-353-405 STK656304

Inchi
InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,18H,6-9H2,1H3;1H/t11-,12-;/m0./s1
InChkey
XIEGSJAEZIGKSA-FXMYHANSSA-N
Canonical Smiles
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl
Isomers Smiles
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl
Properties
Melting Point
283-285℃
Vapour
3.09E-08mmHg at 25°C
Safety and Handling
HazardClass
6.1
PackingGroup
III
Transport
2811
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H373 May cause damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very 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.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:320.817g/mol
  • Molecular Formula:C17H26N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:320.129
  • Monoisotopic Mass:320.129
  • Complexity:400
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:45.3A^2
  • Heavy Atom Count:22
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAEAAAAAAAAAAAAAAAAAWLAAAA8QAAABgAAAFgB8AAAHgAQAAAADDzhngY+yPPJlACo AzT3TACCgCA1AiAI2aE4bNgIJvrAtZmGMYhm0AHI6ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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