CAS No.13049-77-9,N-Methyl-3-carbomethoxy-4-piperidone hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13049-77-9
Name:	N-Methyl-3-carbomethoxy-4-piperidone hydrochloride

Formula:	C₈H₁₃NO₃^.HCl
Molecular Weight:	207.65
Synonyms:	3-Piperidinecarboxylicacid, 1-methyl-4-oxo-, methyl ester, hydrochloride (9CI);Nipecotic acid,1-methyl-4-oxo-, methyl ester, hydrochloride (6CI,7CI,8CI);NSC 113589;NSC82981;
EINECS:	1533716-785-6
Density:	1.129g/cm³
Melting Point:	165 °C (decomp)
Boiling Point:	255.3 °C at 760 mmHg
Flash Point:	108.2 °C
Risk Codes:	36/37/38
Safety:	26-36
PSA:	46.61000
LogP:	0.42010

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Specification

The N-Methyl-3-carbomethoxy-4-piperidone hydrochloride, with CAS registry number 13049-77-9, has the systematic name of 3-(methoxycarbonyl)-1-methyl-4-oxopiperidinium chloride. Besides this, it is also called Methyl 1-methyl-4-oxopiperidine-3-carboxylate hydrochloride (1:1). And its classification code is Drug / Therapeutic Agent.

Physical properties of N-Methyl-3-carbomethoxy-4-piperidone hydrochloride: (1)ACD/LogP: -0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.61; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 13.36; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å²; (13)Enthalpy of Vaporization: 49.28 kJ/mol; (14)Vapour Pressure: 0.0164 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C1CC[NH+](C)CC1C(=O)OC
(2)InChI: InChI=1/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
(3)InChIKey: XZHNOMMEHHXDTP-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
(5)Std. InChIKey: XZHNOMMEHHXDTP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	655mg/kg (655mg/kg)	BEHAVIORAL: TREMOR GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Pharmaceutical Chemistry Journal Vol. 17, Pg. 127, 1983