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Home> Hot Product Listed Z   > ZINC20247921
30123-17-2 structure

ZINC20247921

Iupac Name:sodium;7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CAS No.:30123-17-2
Molecular Weight:458.933
Molecular Formula:C16H9CLF4N2O2S (isomer)
Names and Identifiers
Synonyms

6-quinolineethanamine SCHEMBL2597877

Inchi
InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1
InChkey
ZLBSUOGMZDXYKE-UHFFFAOYSA-M
Canonical Smiles
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)[O-].[Na+]
Properties
Melting Point
1800C
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 30123-17-2 EC: ZINC20247921 ·ECHA C&L Inventory for CAS: CAS: 30123-17-2 EC: ZINC20247921
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:458.933g/mol
  • Molecular Formula:C16H9CLF4N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:458.104
  • Monoisotopic Mass:458.104
  • Complexity:660
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:97.9A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OCBEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgYQQAAADCrB2CQyyYLAAAKI AiTSSHDCABAhBwAIiJkIZogIIDLB05GEIAhkkADIyAeYyOCOBAAAABAGAAAIAAAAIAwAAAAAAAAA AA==
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