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tert-Butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate structure
tert-Butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate structure

tert-Butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate

Iupac Name:(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CAS No.:50-70-4
Molecular Weight:182.17
1. Names and Identifiers
1.1 Name
tert-Butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate
1.2 Synonyms

2-Methyl-2-propanyl 3-({[5-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate Butanoic acid, 3-[[[4,5-dihydro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-isoxazolyl]carbonyl]amino]-, 1,1-dimethylethyl ester CBM 301940 tert-butyl 3-({[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate

1.3 CAS No.
50-70-4
1.4 CID
5780
1.5 Molecular Formula
C21H34O3 (isomer)
1.6 Inchi
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
1.7 InChkey
FBPFZTCFMRRESA-JGWLITMVSA-N
1.8 Canonical Smiles
C(C(C(C(C(CO)O)O)O)O)O
1.9 Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
2. Properties
3.1 Melting point
98-100 °C(lit.)
3.1 Refractive index
n20/D 1.46
3.1 Vapour pressure
<0.1 mm Hg ( 25 °C)
3.1 Precise Quality
182.079041
3.1 PSA
121.38000
3.1 logP
-2.2
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
8-36-26-24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
LZ4290000
4. 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

5. Other Information
5.0 用途

CBM 301940 is a potent malonyl-CoA decarboxylase inhibitor that is orally bioavailable.
6. Computational chemical data
  • Molecular Weight:182.17g/mol
  • Molecular Formula:C21H34O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:182.07903816
  • Monoisotopic Mass:182.07903816
  • Complexity:105
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
7. Question & Answer
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