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Home> Encyclopedia >   /  Feed Additives  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical  /  Organic Intermediate
3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(2-hydroxy-1,1-dimethylethyl)phenyl]methyl]thio]- structure
3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(2-hydroxy-1,1-dimethylethyl)phenyl]methyl]thio]- structure

3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(2-hydroxy-1,1-dimethylethyl)phenyl]methyl]thio]-

Iupac Name:(2R,3S)-2-amino-3-hydroxybutanoic acid
CAS No.:632-20-2
Molecular Weight:119.12
1. Names and Identifiers
1.1 Name
3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(2-hydroxy-1,1-dimethylethyl)phenyl]methyl]thio]-
1.2 Synonyms

2-Hydroxy Pyridaben

1.3 CAS No.
632-20-2
1.4 CID
69435
1.5 Molecular Formula
C8H4ClF3O (isomer)
1.6 Inchi
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
1.7 InChkey
AYFVYJQAPQTCCC-STHAYSLISA-N
1.8 Canonical Smiles
CC(C(C(=O)O)N)O
1.9 Isomers Smiles
C[C@@H]([C@H](C(=O)O)N)O
2. Properties
3.1 Melting point
274℃
3.1 Boiling point
566.4±50.0 °C(Predicted)
3.1 Refractive index
28 ° (C=3, H2O)
3.1 Precise Quality
119.05800
3.1 PSA
83.55000
3.1 logP
-0.52060
3.1 pKa
14.87±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
4.1 RTECS
XO8580000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Other Information
5.0 Uses
2-Hydroxy Pyridaben is an impurity of Pyridaben (P991260), a pyridazinone derivative used as an insecticide and acaricide. In the European Union, Pyridaben has been authorized for use as an insecticide and acaricide.
6. Computational chemical data
  • Molecular Weight:119.12g/mol
  • Molecular Formula:C8H4ClF3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:119.058243149
  • Monoisotopic Mass:119.058243149
  • Complexity:93.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:83.6
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:2
  • 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
  • Unnatural amino acids have gained a growing attention in chemical industry owing to their versatile utilities as chiral intermediates for a wide range of pharmaceutical drugs. D-Threonine is one of the important unnatural amino acids and is used as a chiral building block of peptidomimetic drugs fo...
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