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Home> Hot Product Listed S   > STOCK3S-10382
196597-26-9 structure

STOCK3S-10382

Iupac Name:N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
CAS No.:196597-26-9
Molecular Weight:259.349
Molecular Formula:C19H17CLN2O3S2 (isomer)
Names and Identifiers
Synonyms

2-[4-[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazin-1-yl]ethanol 2-{4-[6-(benzylamino)-7-nitro-2,1,3-benzoxadiazol-4-yl]piperazin-1-yl}ethanol AC1N2E8V AKOS005472844 MCULE-2250146521 MOLPORT-000-714-687 STK543353 ZINC20083429

Inchi
InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
InChkey
YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Canonical Smiles
CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3
Isomers Smiles
CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3
Properties
Melting Point
113-115 °C
Vapour
1.77E-08mmHg at 25°C
Refractive Index
1.555
Alpha
D20 -57.8° (c = 1.004 in chloroform)
Safety and Handling
Risk Statements
11-20/21/22-36
Safety Statements
16-36/37
Transport
UN 1648 3 / PGII
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 196597-26-9 EC: STOCK3S-10382 ·ECHA C&L Inventory for CAS: CAS: 196597-26-9 EC: STOCK3S-10382
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)

H302 Harmful if swallowed

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:259.349g/mol
  • Molecular Formula:C19H17CLN2O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:259.157
  • Monoisotopic Mass:259.157
  • Complexity:331
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.3A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB6MAAAAAAAAAAAAAAAAAAAAaIAAAAwAAAAAAAAAGgBAAAAHgAQAAAADQThmAYyBoLABACI AiFSEAACCAAgIAAIiIEOCIgMJiKEsRqGOCCk1hGIqAeQwPAOoAADAAAYAABAAAYAADAAAQAACAAA AA==
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