Tipepidine hibenzate (31139-87-4)

Identification

Name:

Tipepidine hibenzate

Synonyms:

Benzoic acid,2-(4-hydroxybenzoyl)-,compd. with 3-(di-2-thienylmethylene)-1-methylpiperidine (1:1);Benzoic acid, o-(p-hydroxybenzoyl)-, compd. with 3-(di-2-thienylmethylene)-1-methylpiperidine (1:1);Asverin H;3-(dithiophen-2-ylmethylidene)-1-methyl-2,4,5,6-tetrahydropyridine; 2-(4-hydroxybenzoyl)benzoate;Asverin (TN);o-(p-Hydroxybenzoyl)benzoic acid, compound with 3-(di-2-thienylmethylene)-1-methylpiperidine (1:1);BENZOIC ACID, o-(p-HYDROXYBENZOYL)-, compd. with 3-(DI-2-THIENYLMETHYLENE)-1-MET;Tipepidine hibenzate (JP14);

CAS:

31139-87-4

EINECS:

250-481-8

Molecular Formula:

C₁₅H₁₇NS₂^.C₁₄H₁₀O₄

Molecular Weight:

517.66

InChI:

InChI=1/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)

Molecular Structure:

(C15H17NS2.C14H10O4) Benzoic acid,2-(4-hydroxybenzoyl)-,compd. with 3-(di-2-thienylmethylene)-1-methylpiperidine (1:1);Be...

Properties

Flash Point:

197.5°C

Boiling Point:

403°Cat760mmHg

Density:

1.193g/cm³

Appearance:

COA

Specification:

The cas register number of Tipepidine hibenzate is 31139-87-4. It also can be called as 3-[Di(thiophen-2-yl)methylidene]-1-methylpiperidin-1-ium 2-(4-hydroxybenzoyl)benzoate (1:1) and the IUPAC Name about this chemical is 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine; 2-(4-hydroxybenzoyl)benzoic acid. Classification Code about this chemical is Drug / Therapeutic Agent.

Physical properties about Tipepidine hibenzate are: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 9.94; (6)ACD/BCF (pH 7.4): 485.57; (7)ACD/KOC (pH 5.5): 33.36; (8)ACD/KOC (pH 7.4): 1629.1; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 56.48Å²; (12)Flash Point: 197.5 °C; (13)Enthalpy of Vaporization: 65.42 kJ/mol; (14)Boiling Point: 403 °C at 760 mmHg; (15)Vapour Pressure: 1.05E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)c1ccccc1C(=O)c2ccc(O)cc2.s1cccc1/C(c2sccc2)=C3\CCC[NH+](C)C3
(2)InChI: InChI=1/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)
(3)InChIKey: KEEAAKGKVVTPOM-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)
(5)Std. InChIKey: KEEAAKGKVVTPOM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	1440mg/kg (1440mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 2331, 1982.
mouse	LD50	oral	10gm/kg (10000mg/kg)	Drugs in Japan Vol. 6, Pg. 463, 1982.
rat	LD50	intraperitoneal	1122mg/kg (1122mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 2331, 1982.
rat	LD50	oral	10gm/kg (10000mg/kg)	Drugs in Japan Vol. 6, Pg. 463, 1982.

Flash Point:

197.5°C

Safety Data

Other Product

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