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Lapyrium chloride

  • Name Lapyrium chloride
  • EINECS228-464-1
  • CAS No. 6272-74-8
  • DensityN/A
  • PSA59.28000
  • LogP0.94930
  • SolubilityN/A
  • Melting Point141-144oC
  • FormulaC21H35ClN2O3
  • Boiling PointN/A
  • Molecular Weight398.974
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 6272-74-8 (lapirium chloride)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data2

Lapyrium chloride Synthetic route

873009-81-5

2-(2-chloroacetylamino)ethyl dodecanoate

110-86-1

pyridine

6272-74-8

1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions
ConditionsYield
at 20℃;87%
112-16-3

n-dodecanoyl chloride

6320-16-7

2-chloro-N-2-hydroxyethylacetamide

6272-74-8

1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions
ConditionsYield
unter vermindertem Druck und Erwaermen des Reaktionsprodukts mit Pyridin;
143-07-7

lauric acid

6272-74-8

1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 95 percent / Lipozyme RM 1 M / acetone / 24 h / 20 °C / Enzymatic reaction
2: 87 percent / 20 °C
View Scheme
106-33-2

ethyl laurate

6272-74-8

1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 75 percent / Lipozyme RM 1 M / acetone / 24 h / 20 °C / Enzymatic reaction
2: 87 percent / 20 °C
View Scheme

Lapyrium chloride Consensus Reports

Reported in EPA TSCA Inventory.

Lapyrium chloride Specification

The IUPAC name of Lapyrium chloride is 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate chloride. With the CAS registry number 6272-74-8, it is also named as N'-Lauroylcolaminoformylmethyl pyridinium chloride. The product's classification code is Pharmaceutic aid [surfactant], and the other registry number is 1341-07-7. In addition, its molecular formula is C21H35ClN2O3 and molecular weight is 398.9672.

The other characteristics of Lapyrium chloride can be summarized as: (1)EINECS: 228-464-1; (2)ACD/LogP: 0.86; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.86; (5)ACD/LogD (pH 7.4): 0.86; (6)ACD/BCF (pH 5.5): 2.67; (7)ACD/BCF (pH 7.4): 2.67; (8)ACD/KOC (pH 5.5): 70.34; (9)ACD/KOC (pH 7.4): 70.34; (10)#H bond acceptors: 5; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 16; (13)Polar Surface Area: 50.49 Å2; (14)Rotatable Bond Count: 16; (15)Tautomer Count: 2; (16)Exact Mass: 398.233621; (17)MonoIsotopic Mass: 398.233621; (18)Topological Polar Surface Area: 59.3; (19)Heavy Atom Count: 27; (20)Complexity: 368.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].O=C(NCCOC(=O)CCCCCCCCCCC)C[n+]1ccccc1
(2)InChI: InChI=1/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H
(3)InChIKey: HPKFFZSXDWPVLX-UHFFFAOYAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00177,

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