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Home> Hot Product Listed A   > AN-329/41815805
436087-12-6 structure

AN-329/41815805

Iupac Name:6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CAS No.:436087-12-6
Molecular Weight:252.314
Molecular Formula:C17H19CLN2O (isomer)
Names and Identifiers
Synonyms

2-(2-chlorobenzamido)-n-(prop-2-en-1-yl)benzamide 2-[(2-chlorobenzoyl)amino]-n-prop-2-enylbenzamide 2-chloro-n-[2-(prop-2-en-1-ylcarbamoyl)phenyl]benzamide AC1LVDX6 AKOS000381478 ARONIS009685 bb0286662 KS-0000418K MCULE-3123895654 MOLPORT-001-597-878 n-{2-[(allylamino)carbonyl]phenyl}-2-chlorobenzamide n-allyl-2-[(2-chlorobenzoyl)amino]benzamide STL061479 ZINC1926455

Inchi
InChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChkey
YSXCAKJMKCEGPG-UHFFFAOYSA-N
Canonical Smiles
CN1CCN(CC1)C(=O)C2CC=CCC2C(=O)O
Isomers Smiles
C[NH+]1CCN(CC1)C(=O)[C@H]2CC=CC[C@H]2C(=O)[O-]
Properties
Refractive Index
1.55
Safety and Handling
Safety Statements
Hazard Codes Xi
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:252.314g/mol
  • Molecular Formula:C17H19CLN2O
  • Compound Is Canonicalized:True
  • Exact Mass:252.147
  • Monoisotopic Mass:252.147
  • Complexity:359
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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