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2-[4-(diethylamino)phenyl]-2-oxoacetic acid structure
2-[4-(diethylamino)phenyl]-2-oxoacetic acid structure

2-[4-(diethylamino)phenyl]-2-oxoacetic acid

Iupac Name:methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CAS No.: 150653-91-1
Molecular Weight:364.6945
Modify Date.: 2021-11-29 11:38
1. Names and Identifiers
1.1 Name
2-[4-(diethylamino)phenyl]-2-oxoacetic acid
1.2 Synonyms

AC1MRJW3 AKOS022688676 benzeneacetic acid, 4-(diethylamino)-alpha-oxo-

1.3 CAS No.
150653-91-1
1.4 CID
9820470
1.5 Molecular Formula
C12H11NO3 (isomer)
1.6 Inchi
InChI=1S/C16H19Cl2NO2.ClH/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9;/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3;1H/t10-,11+,14+,15-;/m0./s1
1.7 InChkey
RHWDQYHGQIZSGW-LZRDFDPJSA-N
1.8 Canonical Smiles
CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC.Cl
1.9 Isomers Smiles
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC.Cl
2. Properties
3.1 PSA
29.54000
3.1 logP
4.47260
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: 364.6945g/mol
  • Molecular Formula: C12H11NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 363.055962
  • Monoisotopic Mass: 363.055962
  • Complexity: 406
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 29.5
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 4
  • 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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