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113-45-1

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Basic Information
CAS No.: 113-45-1
Name: Ritalin
Article Data: 28
Molecular Structure:
Molecular Structure of 113-45-1 (Ritalin)
Formula: C14H19 N O2
Molecular Weight: 233.31
Synonyms: 4311/bCiba; Calocain; Equasym; Meridil; Methyl phenidyl acetate; Methyl a-phenyl-a-2-piperidinylacetate; Methyl a-phenyl-a-2-piperidylacetate;Methylphenidan; Methylphenidate; Phenidylate; Rubifen; a-Phenyl-2-piperidineacetic acidmethyl ester
Density: 1.07g/cm3
Melting Point: 74.5°C
Boiling Point: 327.6°Cat760mmHg
Flash Point: 152°C
Safety: Poison experimentally by ingestion, intraperitoneal, intravenous, and subcutaneous routes. Moderately toxic to humans by intravenous route. Human systemic effects by intravenous route: dyspnea. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.
PSA: 38.33000
LogP: 2.41410
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298-59-9
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Chemistry

IUPAC: Methyl 2-phenyl-2-piperidin-2-ylacetate
 Methyl phenidyl acetate (113-45-1) is also called for 2-Piperidineacetic acid, alpha-phenyl-, methyl ester ; 4311/B Ciba ; C 4311 ; Calocain ; Daytrana ; EINECS 204-028-6 ; HSDB 3126 ; Meridil ; Methyl (2-phenyl-2-(2-piperidyl)acetate) ; Methyl alpha-phenyl-alpha-(2-piperidyl)acetate ; Methyl phenidate ; Methyl phenidylacetate ; Methylfenidan ; Methylphenidatum ;
Metilfenidato ; NCI-C56280 ; Phenidylate ; Plimasine ; UNII-207ZZ9QZ49 ; alpha-Phenyl-2-piperidineacetic acid methyl ester ; alpha-Phenyl-alpha-(2-piperidyl)acetic acid methyl ester and so on.
Molecular Formula: C14H19NO2
Molecular Weight: 233.30616
EINECS: 204-028-6
Flash Point: 152°C  
Boiling Point: 327.6°C at 760 mmHg
Density: 1.07 g/cm3
LogP: ACD/LogP: 2.55
XLogP: 2.10
ALOGPS: 1.47 
ACD/LogD (pH 5.5): -0.55 
ACD/LogD (pH 7.4): -0.28 
ACD/BCF (pH 5.5): 1 
ACD/BCF (pH 7.4): 1 
ACD/KOC (pH 5.5): 1 
ACD/KOC (pH 7.4): 1 
H bond acceptors: 3 
H bond donors: 1 
Freely Rotating Bonds: 4 
Index of Refraction: 1.523 
Molar Refractivity: 66.61 cm3 
Molar Volume: 218 cm
Surface Tension: 39.6 dyne/cm     
Vapour Pressure: 0.000199 mmHg at 25°C
Enthalpy of Vaporization: 57 kJ/mol 
The molecular structure of Methyl phenidyl acetate (113-45-1) :

Uses

 Methyl phenidyl acetate (113-45-1) is used as a psychostimulant drug approved for treatment of  attention-deficit hyperactivity disorder , postural orthostatic tachycardia syndrome and narcolepsy.  It may also be prescribed for off-label use in treatment-resistant cases of  lethargy, depression, neural insult, and obesity.  Methylphenidate belongs to the piperidine class of compounds and increases the levels of dopamine and norepinephrine in the brain through reuptake inhibition of  the monoamine transporters.

Toxicity Data With Reference

1.    

ipr-mus TDLo:200 mg/kg (10D preg):TER

    CAJPBD    Proceedings of the Congenital Anomalies Research Association of Japan. 3 (1963),2.
2.    

orl-cld TDLo:180 mg/kg/26W-I

    AJPSAO    American Journal of Psychiatry. 143 (1985),1176.
3.    

ivn-man LDLo:445 mg/kg/34W-I:PUL

    HPCQA4    Human Pathology. 3 (1972),67.
4.    

ipr-rat LD50:430 mg/kg

    APTOA6    Acta Pharmacologica et Toxicologica. 17 (1960),121.
5.    

orl-mus LD50:190 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 131 (1961),115.
6.    

ipr-mus LD50:32 mg/kg

    JNPHAG    Journal de Pharmacologie. (Masson Publishing USA, Inc. 17 (1986),37.
7.    

scu-mus LD50:218 mg/kg

    AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 184 (1970),34.
8.    

ivn-mus LD50:41 mg/kg

    BCPCA6    Biochemical Pharmacology. 8 (1961),263.

Safety Profile

Poison experimentally by ingestion, intraperitoneal, intravenous, and subcutaneous routes. Moderately toxic to humans by intravenous route. Human systemic effects by intravenous route: dyspnea. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.

Specification

Treatment of Methyl phenidyl acetate (113-45-1) in Wastewater, see as follows :
Total removal:                  4.20  percent
Total biodegradation:        0.11  percent
Total sludge adsorption:    4.09  percent
Total to Air:                     0.00  percent
(using 10000 hr Bio P,A,S)