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Home> Hot Product Listed Z   > ZINC17297179
96829-58-2 structure

ZINC17297179

Iupac Name:[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CAS No.:96829-58-2
Molecular Weight:495.745
Molecular Formula:C14H19CL3N2O (isomer)
Names and Identifiers
Synonyms

AC1N8UPV AKOS002067319 ethyl 3-(1,3-benzothiazol-2-yl)-2-[(3,5-dimethoxybenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5h)-carboxylate ethyl 3-(1,3-benzothiazol-2-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4h-thieno[2,3-c]pyridine-6-carboxylate ethyl 3-(benzo[d]thiazol-2-yl)-2-(3,5-dimethoxybenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7h)-carboxylate F1298-0431 MCULE-9813549619 MOLPORT-003-061-931

Inchi
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChkey
AHLBNYSZXLDEJQ-FWEHEUNISA-N
Canonical Smiles
CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O
Properties
Melting Point
<50oC
Refractive Index
1.469
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 96829-58-2 EC: ZINC17297179 ·ECHA C&L Inventory for CAS: CAS: 96829-58-2 EC: ZINC17297179
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:495.745g/mol
  • Molecular Formula:C14H19CL3N2O
  • Compound Is Canonicalized:True
  • Exact Mass:495.392
  • Monoisotopic Mass:495.392
  • Complexity:579
  • Rotatable Bond Count:23
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:81.7A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:4
  • 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: AAADcfB6OAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABAAI AACQmAAAAAAAAAAAAIGIAAACABYAgCAHAAAFNgAQAAGI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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