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β-D-Glucopyranosiduronic acid, 3-[[2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazinyl]carbonyl]-2-methylphenyl structure
β-D-Glucopyranosiduronic acid, 3-[[2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazinyl]carbonyl]-2-methylphenyl structure

β-D-Glucopyranosiduronic acid, 3-[[2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazinyl]carbonyl]-2-methylphenyl

Iupac Name:acetic acid;methanimidamide
CAS No.:3473-63-0
Molecular Weight:104.10800
1. Names and Identifiers
1.1 Name
β-D-Glucopyranosiduronic acid, 3-[[2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazinyl]carbonyl]-2-methylphenyl
1.2 Synonyms

3’-O-Desmethyl-3’-O-β-D-glucopyranosyl Methoxyfenozide Acid

1.3 CAS No.
3473-63-0
1.4 CID
160693
1.5 Molecular Formula
C17H18N2O5 (isomer)
1.6 Inchi
InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)
1.7 InChkey
XPOLVIIHTDKJRY-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)O.C(=N)N
1.9 Isomers Smiles
CC(=O)O.C(=N)N
2. Properties
3.1 Density
1.448±0.06 g/cm3(Predicted)
3.1 Melting point
158-161°C (dec.)(lit.)
3.1 Precise Quality
104.05900
3.1 PSA
87.17000
3.1 logP
0.44310
3. Safety and Handling
4.1 Risk Statements
R36/37/38; R43
4.1 Safety Statements
S36/37-S37/39-S26-S36/37/39
4.1 WGK Germany
2
4. 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

5. Other Information
5.0 Uses
3’-O-Desmethyl-3’-O-β-D-glucopyranosyl Methoxyfenozide Acid is a glucuronide metabolite of the pesticide Methoxyfenozide (M262765).
6. Computational chemical data
  • Molecular Weight:104.10800g/mol
  • Molecular Formula:C17H18N2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:104.058577502
  • Monoisotopic Mass:104.058577502
  • Complexity:41.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:87.2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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