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Home> Hot Product Listed A   > AKOS009942196
139264-17-8 structure

AKOS009942196

Iupac Name:(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CAS No.:139264-17-8
Molecular Weight:287.363
Molecular Formula:C23H20CLN5O3 (isomer)
Names and Identifiers
Synonyms

2-(2,4-dichloro-phenyl)-2-ethylamino-propionic acid

Inchi
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChkey
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Canonical Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
Isomers Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
Properties
Melting Point
136-141℃
Vapour
1.03E-12mmHg at 25°C
Refractive Index
1.619
Alpha
D22 -5.79° (c = 0.5 in methanol)
HS Code
29349990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 139264-17-8 EC: AKOS009942196 ·ECHA C&L Inventory for CAS: CAS: 139264-17-8 EC: AKOS009942196
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:287.363g/mol
  • Molecular Formula:C23H20CLN5O3
  • Compound Is Canonicalized:True
  • Exact Mass:287.163
  • Monoisotopic Mass:287.163
  • Complexity:375
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.4A^2
  • Heavy Atom Count:21
  • 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: AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjhngY+yPPJlACo AzRnXACCgCAxAiAI2aA4ZJkKIOLAkZGNIAhklgDYyAeQwOAOiAACAAACAAAQAAQAAAQAAAAAAAAA AA==
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