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Home> Hot Product Listed Z   > ZINC11586077
129618-40-2 structure

ZINC11586077

Iupac Name:11-cyclopropyl-4-methyl-5H-dipyrido[2,3-e:2',3'-f][1,4]diazepin-6-one
CAS No.:129618-40-2
Molecular Weight:266.304
Molecular Formula:C10H10N2O2 (isomer)
Names and Identifiers
Synonyms

(s)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanamine AK527628 AKOS022986022

Inchi
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
InChkey
NQDJXKOVJZTUJA-UHFFFAOYSA-N
Canonical Smiles
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
Properties
Melting Point
247℃
Vapour
4.13E-07mmHg at 25°C
Refractive Index
1.671
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36-37/39
HazardClass
6.1
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 129618-40-2 EC: ZINC11586077 ·ECHA C&L Inventory for CAS: CAS: 129618-40-2 EC: ZINC11586077
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:266.304g/mol
  • Molecular Formula:C10H10N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:266.117
  • Monoisotopic Mass:266.117
  • Complexity:397
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.1A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • 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: AAADccBzoAAAAAAAAAAAAAAAGAAAAAAAAAAsWAAABYAAAAAB4AAAHgAQAAAADCjBmgQ/8JPIEACo Ajd3dACCgCk1EiAJ2CE4dNiIYPrA3ZGUIYhohALIyeYYAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:86-22-58951207
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