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2-(4-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester structure
2-(4-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester structure

2-(4-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester

Iupac Name:2-quinoxalin-6-ylacetic acid
CAS No.:473932-16-0
Molecular Weight:188.185
1. Names and Identifiers
1.1 Name
2-(4-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester
1.2 Synonyms

Benzoic acid, 2-[(4-nitro-1H-pyrazol-1-yl)methyl]-, methyl ester methyl 2-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoate

1.3 CAS No.
473932-16-0
1.4 CID
18436916
1.5 Molecular Formula
C15H18N4O (isomer)
1.6 Inchi
InChI=1S/C10H8N2O2/c13-10(14)6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6H2,(H,13,14)
1.7 InChkey
NRRFVLPMUSJDJY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=NC=CN=C2C=C1CC(=O)O
1.9 Isomers Smiles
C1=CC2=NC=CN=C2C=C1CC(=O)O
2. Properties
3.1 Precise Quality
188.05900
3.1 PSA
63.08000
3.1 logP
1.25690
3. 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

4. Computational chemical data
  • Molecular Weight:188.185g/mol
  • Molecular Formula:C15H18N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:188.058577502
  • Monoisotopic Mass:188.058577502
  • Complexity:220
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.1
  • Heavy Atom Count:14
  • 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:1
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Quinoxaline-6-acetic acid/473932-16-0/99% purity in stock
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