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Home> Hot Product Listed F   > F5091-1125
66085-59-4 structure

F5091-1125

CAS No.:66085-59-4
Molecular Weight:418.44034
Molecular Formula:C10H22N2O (isomer)
Names and Identifiers
Synonyms

AKOS024496815 MOLPORT-030-068-621 n-(1-(1-(3,4-dimethylphenyl)-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1h-pyrazol-5-yl)-[1,1'-biphenyl]-4-carboxamide ZINC21113905

Inchi
InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
InChkey
UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC
Properties
Melting Point
125℃
Refractive Index
1.561
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 66085-59-4 EC: F5091-1125 ·ECHA C&L Inventory for CAS: CAS: 66085-59-4 EC: F5091-1125
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P314 Get medical advice/attention if you feel unwell.

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:418.44034g/mol
  • Molecular Formula:C10H22N2O
  • XLogP3-AA:3.1
  • Exact Mass:418.174001
  • Monoisotopic Mass:418.174001
  • Complexity:736
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:120
  • 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:1
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