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140924-50-1 structure

Iupac Name:1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CAS No.:140924-50-1
Molecular Weight:778.998
Molecular Formula:C9H9NO2S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3
InChkey
YUCBLVFHJWOYDN-UHFFFAOYSA-N
Canonical Smiles
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC
Properties
Melting Point
178℃ (dec.)
Refractive Index
1.688
Alpha
336 º (C=1.2 IN MEOH)
Safety and Handling
Safety Statements
S22;S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 140924-50-1 EC: ·ECHA C&L Inventory for CAS: CAS: 140924-50-1 EC:
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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:778.998g/mol
  • Molecular Formula:C9H9NO2S
  • Compound Is Canonicalized:True
  • Exact Mass:778.421
  • Monoisotopic Mass:778.421
  • Complexity:1250
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:95A^2
  • Heavy Atom Count:58
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8ePFiwAAAAACx/gAAHgAIAAAADTzhngY+xvMIFACi AzRnRACSjCAxIiAY2CA+bJgOJuLEsZuPuCjkyBHY6Afw4PwOgEABAAASAAAAgAIAACQAAAAAAAAA AA==
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