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Home> Hot Product Listed T   > T6665555
486460-00-8 structure

T6665555

Iupac Name:(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
CAS No.:486460-00-8
Molecular Weight:333.307
Molecular Formula:C19H21NO4 (isomer)
Names and Identifiers
Synonyms

4-[(3,4-dihydro-2h-1,4-benzoxazin-4-yl)methyl]-7-methyl-2h-chromen-2-one MCULE-2575681821 MOLPORT-009-039-537 Z368927754 ZINC48345497

Inchi
InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
InChkey
TUAXCHGULMWHIO-SECBINFHSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)O
Properties
Refractive Index
1.494
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 486460-00-8 EC: T6665555 ·ECHA C&L Inventory for CAS: CAS: 486460-00-8 EC: T6665555
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

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:333.307g/mol
  • Molecular Formula:C19H21NO4
  • Compound Is Canonicalized:True
  • Exact Mass:333.119
  • Monoisotopic Mass:333.119
  • Complexity:427
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:1
  • 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: AAADceByOYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQCAAADGzBmAwyCILABgCI AiDSGAACAAAgAAAAiIEIAIkIIDqAkRGMYAAmlgAIiAeYyLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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