Pitofenone hydrochloride supplier

Name
methyl 2-[4-[2-piperidinoethoxy]benzoyl]benzoate hydrochloride
EINECS 214-999-8
CAS No. 1248-42-6
Article Data84
CAS DataBase
Density
Solubility
Melting Point 169-170°C
Formula C₂₂H₂₅NO₄.ClH
Boiling Point 512 °C at 760 mmHg
Molecular Weight 200.235
Flash Point 263.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoic acid,2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester, hydrochloride (9CI);Benzoic acid, o-[p-(2-piperidinoethoxy)benzoyl]-, methyl ester, hydrochloride(8CI);4'-(b-Piperidinoethoxy)-2-(carbomethoxy)benzophenonehydrochloride;Baralgin ketone hydrochloride;Baralgin-Ketone;Bulgarketone;Methyl 2-[4-(2-piperidinoethoxy)benzoyl]benzoate hydrochloride;
PSA 55.84000
LogP 4.30880

Pitofenone hydrochloride Specification

The CAS registry number of Benzoic acid,2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester, hydrochloride (1:1) is 1248-42-6. Its EINECS registry number is 214-999-8. The systematic name is methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate hydrochloride (1:1). In addition, the molecular formula is C₂₂H₂₅NO₄.ClH. What's more, it should be stored in a cool and dry place.

Physical properties about Benzoic acid,2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 3.67; (2)ACD/LogD (pH 5.5): 0.84; (3)ACD/LogD (pH 7.4): 2.39; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 18.89; (6)ACD/KOC (pH 5.5): 3.48; (7)ACD/KOC (pH 7.4): 123.37; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 55.84 Å²; (11)Flash Point: 263.4 °C; (12)Enthalpy of Vaporization: 78.31 kJ/mol; (13)Boiling Point: 512 °C at 760 mmHg; (14)Vapour Pressure: 1.35E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OC)c1ccccc1C(=O)c3ccc(OCCN2CCCCC2)cc3
(2)InChI: InChI=1/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
(3)InChIKey: ZRFIFDFEDPJBII-UHFFFAOYAP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	150mg/kg (150mg/kg)	Trudove na Nauchnoizsledovatelskiya Khimiko-Farmatsevtichen Institut. Transactions of the Scientific Research Chemico-Pharmaceutical Institute. Vol. 15, Pg. 211, 1985.
mouse	LD50	oral	690mg/kg (690mg/kg)	Trudove na Nauchnoizsledovatelskiya Khimiko-Farmatsevtichen Institut. Transactions of the Scientific Research Chemico-Pharmaceutical Institute. Vol. 15, Pg. 211, 1985.
rat	LD50	intraperitoneal	125mg/kg (125mg/kg)	Trudove na Nauchnoizsledovatelskiya Khimiko-Farmatsevtichen Institut. Transactions of the Scientific Research Chemico-Pharmaceutical Institute. Vol. 15, Pg. 211, 1985.
rat	LD50	oral	3600mg/kg (3600mg/kg)	Trudove na Nauchnoizsledovatelskiya Khimiko-Farmatsevtichen Institut. Transactions of the Scientific Research Chemico-Pharmaceutical Institute. Vol. 15, Pg. 211, 1985.

Product Name

methyl 2-[4-[2-piperidinoethoxy]benzoyl]benzoate hydrochloride

Pitofenone hydrochloride Specification

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