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(4E)-N-(6-cyano-3-pyridinyl)-3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]methylidene]-1-piperidinecarboxamide structure
(4E)-N-(6-cyano-3-pyridinyl)-3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]methylidene]-1-piperidinecarboxamide structure

(4E)-N-(6-cyano-3-pyridinyl)-3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]methylidene]-1-piperidinecarboxamide

Iupac Name:iron;2,3,4,5-tetrahydroxyhexanedioic acid
CAS No.: 8047-67-4
Molecular Weight:265.983
Modify Date.: 2022-03-04 23:09
1. Names and Identifiers
1.1 Name
(4E)-N-(6-cyano-3-pyridinyl)-3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]methylidene]-1-piperidinecarboxamide
1.2 CAS No.
8047-67-4
1.3 CID
46836225
1.4 Molecular Formula
C36H28N4O (isomer)
1.5 Inchi
InChI=1S/C6H10O8.Fe/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);
1.6 InChkey
REOBWLHZEMOEIV-UHFFFAOYSA-N
1.7 Canonical Smiles
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O.[Fe]
1.8 Isomers Smiles
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O.[Fe]
2. Properties
3.1 Melting point
CONGEALING POINT: MORE THAN 51 DEG C (AFTER BEING DRIED OVER SULFURIC ACID)
Heat of Formation= 1.5660X10+8 J/kmol; Heat of Fusion at the Melting Point= 9.0000X10+6 J/kmol
Enthalpy of vaporization= 597.5 kJ/kg from 10.3 to 27.4 deg C
hydroxyl radical rate constant = 1.54X10-10 cu-cm/molc sec @ 25 deg C
3.1 Precise Quality
735.93600
3.1 PSA
483.54000
3.1 logP
-18.21560
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight: 265.983g/mol
  • Molecular Formula: C36H28N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 265.972503
  • Monoisotopic Mass: 265.972503
  • Complexity: 202
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 156
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 4
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccBgPAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation