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2014-31-5
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Basic Information
CAS No.: 2014-31-5
Name: 2-chloro-6-methylphenyl 2-(4-methylpiperazin-1-yl)propanoate dihydrochloride
Molecular Structure:
Molecular Structure of 2014-31-5 (2-chloro-6-methylphenyl 2-(4-methylpiperazin-1-yl)propanoate dihydrochloride)
Formula: C15H21ClN2O2•2ClH
Molecular Weight: 369.75
Density: g/cm3
Boiling Point: 397.6°Cat760mmHg
Flash Point: 194.3°C
Safety: Poison by subcutaneous route. An eye and skin irritant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
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Chemistry

Empirical Formula of FC 668 (CAS NO.2014-31-5): C15H23Cl3N2O2
Molecular Weight: 369.7143 g/mol
Flash Point: 194.3 °C
Enthalpy of Vaporization: 64.81 kJ/mol
Boiling Point: 397.6 °C at 760 mmHg
Vapour Pressure: 1.57E-06 mmHg at 25 °C
Structure of FC 668 (CAS NO.2014-31-5):
     
IUPAC Name: (2-Chloro-6-methylphenyl) 2-(4-methylpiperazin-1-yl)propanoatedihydrochloride
Canonical SMILES: CC1=C(C(=CC=C1)Cl)OC(=O)C(C)N2CCN(CC2)C.Cl.Cl
InChI: InChI=1S/C15H21ClN2O2.2ClH/c1-11-5-4-6-13(16)14(11)20-15(19)12(2)18-9-7-17(3)8-10-18;;/h4-6,12H,7-10H2,1-3H3;2*1H
InChIKey: MKCJSDJZKHOKBH-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 200 mg MOD

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.
2.    

eye-rbt 1 g MOD

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.
3.    

scu-mus LD50:180 mg/kg

     BCFAAI    Bollettino Chimico Farmaceutico. 107 (1968),310.

Safety Profile

Poison by subcutaneous route. An eye and skin irritant. When heated to decomposition of FC 668 (CAS NO.2014-31-5) emits toxic fumes of NOx and HCl. See also ESTERS.

Specification

 FC 668 ,its cas register number is 2014-31-5. It also can be called 1-Piperazineacetic acid, alpha,4-dimethyl-, 6-chloro-o-
tolyl ester, dihydrochloride ; and alpha,4-Dimethyl-1-piperazineacetic acid 6-chloro-o-tolyl ester dihydrochloride .