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Home> Hot Product Listed 3   > 3-[4-chloro-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]-2-methylpropanoic acid
26340-89-6 structure

3-[4-chloro-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]-2-methylpropanoic acid

Iupac Name:methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CAS No.:26340-89-6
Molecular Weight:261.15
Molecular Formula:C21H21N3O2S (isomer)
Names and Identifiers
Synonyms

3-(4-chloro-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)-2-methylpropanoic acid 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid AK518866 AKOS015848872 CTK7I4533 TR-050544

Inchi
InChI=1S/C7H16N4O2.2ClH/c1-13-6(12)5(8)3-2-4-11-7(9)10;;/h5H,2-4,8H2,1H3,(H4,9,10,11);2*1H/t5-;;/m0../s1
InChkey
XQYZOBNLCUAXLF-XRIGFGBMSA-N
Canonical Smiles
COC(=O)C(CCCN=C(N)N)N.Cl.Cl
Isomers Smiles
COC(=O)[C@H](CCCN=C(N)N)N.Cl.Cl
Properties
Melting Point
~190 °C (dec.)
Vapour
0.000172mmHg at 25°C
Refractive Index
21 ° (C=2.5, MeOH)
Alpha
20 º (C=2.5 CH3OH)
Safety and Handling
Safety Statements
22-24/25
Reach Info
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

Computational chemical data
  • Molecular Weight:261.15g/mol
  • Molecular Formula:C21H21N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:260.081
  • Monoisotopic Mass:260.081
  • Complexity:189
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:117A^2
  • Heavy Atom Count:15
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADceBjsAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAYDCAJABAAo AACQLAAAAAEAAAAAAIGAAAACABIAgAABAAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
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