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5-Isoxazoleacetic acid, 2,3-dihydro-α-(1-methylethyl)-3-oxo-, methyl ester structure
5-Isoxazoleacetic acid, 2,3-dihydro-α-(1-methylethyl)-3-oxo-, methyl ester structure

5-Isoxazoleacetic acid, 2,3-dihydro-α-(1-methylethyl)-3-oxo-, methyl ester

Iupac Name:(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CAS No.:86639-52-3
Molecular Weight:392.411
1. Names and Identifiers
1.1 Name
5-Isoxazoleacetic acid, 2,3-dihydro-α-(1-methylethyl)-3-oxo-, methyl ester
1.2 Synonyms

Methyl 3-methyl-2-(3-oxo-2,3-dihydroisoxazol-5-yl)butanoate

1.3 CAS No.
86639-52-3
1.4 CID
104842
1.5 Molecular Formula
C13H18O4 (isomer)
1.6 Inchi
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
1.7 InChkey
FJHBVJOVLFPMQE-QFIPXVFZSA-N
1.8 Canonical Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
1.9 Isomers Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O
2. Properties
3.1 Melting point
217 °C
3.1 Refractive index
21.5 ° (C=0.2, THF)
3.1 Precise Quality
392.13700
3.1 PSA
101.65000
3.1 logP
2.34760
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
25
4.1 Safety Statements
45
4.1 Packing Group
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301
4.1 RIDADR
2811
4.1 Caution Statement
P301 + P310
4.1 WGK Germany
3
4.1 RTECS
UQ0491000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:392.411g/mol
  • Molecular Formula:C13H18O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:392.13722174
  • Monoisotopic Mass:392.13722174
  • Complexity:820
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:100
  • Heavy Atom Count:29
  • 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
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