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Home> Hot Product Listed T   > T6435366
1141-37-3 structure

T6435366

Iupac Name:4-[bis(2-chloroethyl)amino]benzoic acid
CAS No.:1141-37-3
Molecular Weight:262.13242
Molecular Formula:C20H21N5O2 (isomer)
Names and Identifiers
Synonyms

2-{[4-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazin-1-yl]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one MCULE-9719505224 MOLPORT-009-628-199 Z295852742

Inchi
InChI=1/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)
InChkey
PCLQMXVMRDPVKX-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C(=O)O)N(CCCl)CCCl
Properties
Vapour
4.9E-08mmHg at 25°C
Refractive Index
1.594
Safety and Handling
Safety Statements
Poison by intraperitoneal and possibly other routes. When heated to decomposition it emits toxic fumes of Cl− and NOx.
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:262.13242g/mol
  • Molecular Formula:C20H21N5O2
  • XLogP3-AA:2.4
  • Exact Mass:261.032334
  • Monoisotopic Mass:261.032334
  • Complexity:212
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:16
  • 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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