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N,2-Bis[2-(dimethylamino)ethyl]-9-nitro-2,6-dihydropyrazolo[3,4,5-kl]acridine-5-carboxamide dihydrochloride structure
N,2-Bis[2-(dimethylamino)ethyl]-9-nitro-2,6-dihydropyrazolo[3,4,5-kl]acridine-5-carboxamide dihydrochloride structure

N,2-Bis[2-(dimethylamino)ethyl]-9-nitro-2,6-dihydropyrazolo[3,4,5-kl]acridine-5-carboxamide dihydrochloride

Iupac Name:6-chloro-1-(2,2-dimethylpropyl)-2H-pyridine-3-carboxylic acid
CAS No.:585544-20-3
Molecular Weight:229.704g/mol
1. Names and Identifiers
1.1 Name
N,2-Bis[2-(dimethylamino)ethyl]-9-nitro-2,6-dihydropyrazolo[3,4,5-kl]acridine-5-carboxamide dihydrochloride
1.2 CAS No.
585544-20-3
1.3 CID
53446557
1.4 Molecular Formula
C18H16FNO5S (isomer)
1.5 Inchi
InChI=1S/C11H16ClNO2/c1-11(2,3)7-13-6-8(10(14)15)4-5-9(13)12/h4-5H,6-7H2,1-3H3,(H,14,15)
1.6 InChkey
XYBYHLQGRGMWCF-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)CN1CC(=CC=C1Cl)C(=O)O
1.8 Isomers Smiles
CC(C)(C)CN1CC(=CC=C1Cl)C(=O)O
2. Properties
3.1 Boiling Point
°Cat760mmHg
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:229.704g/molg/mol
  • Molecular Formula:C18H16FNO5S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:229.0869564
  • Monoisotopic Mass:229.0869564
  • Complexity:326
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:15
  • 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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