CAS No.606-90-6,piprinhydrinate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	606-90-6
Name:	piprinhydrinate

Formula:	C₁₉H₂₃NO·C₇H₇ClN₄O₂
Molecular Weight:	496.009
Synonyms:	Diphenylpyraline teoclate;Plokon (TN);Kolton;Theophylline, 8-chloro-, compd. with 4-(diphenylmethoxy)-1-methylpiperidine (1:1);Piprinhydrinate [BAN:INN];1H-Purine-2,6-dione,8-chloro-3,7-dihydro- 1,3-dimethyl-,compd. with 4-(diphenylmethoxy)-1-methylpiperidine (1:1);Diphenylpyraline 8-chlorotheophyllinate;Diphenylpyralin-8-chlor-theophyllinat [German];Diphenylpyraline teoclate (JAN);
EINECS:	210-128-0
Melting Point:	174-176°
Boiling Point:	378.7 °C at 760 mmHg
Flash Point:	111.6 °C
PSA:	85.15000
LogP:	3.43840

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- China (Mainland)(11)
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Specification

The Piprinhydrinate, with the CAS registry number 606-90-6, is also known as 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - 4-(diphenylmethoxy)-1-methylpiperidine (1:1). It belongs to the classification code of Drug / Therapeutic Agent. Its EINECS registry number is 210-128-0. This chemical's molecular formula is C₁₉H₂₃NO·C₇H₇ClN₄O₂ and molecular weight is 496.00. What's more, its IUPAC name is called 4-Benzhydryloxy-1-methylpiperidine; 8-chloro-1,3-dimethyl-7H-purine-2,6-dione.

Physical properties about Piprinhydrinate are: (1)ACD/LogP: 4.544; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 2.02; (6)ACD/BCF (pH 7.4): 54.42; (7)ACD/KOC (pH 5.5): 8.52; (8)ACD/KOC (pH 7.4): 229.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.47 Å²; (13)Flash Point: 111.6 °C; (14)Enthalpy of Vaporization: 62.66 kJ/mol; (15)Boiling Point: 378.7 °C at 760 mmHg; (16)Vapour Pressure: 6.18E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2N(c1nc(Cl)nc1C(=O)N2C)C.O(C(c1ccccc1)c2ccccc2)C3CCN(C)CC3
(2) InChI: InChI=1S/C19H23NO.C7H7ClN4O2/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h2-11,18-19H,12-15H2,1H3;1-2H3,(H,9,10)
(3) InChIKey: JSNIFGPPGAINSG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	86mg/kg (86mg/kg)	Drugs in Japan Vol. 6, Pg. 334, 1982.
mouse	LD50	intravenous	75mg/kg (75mg/kg)	Drugs in Japan Vol. 6, Pg. 334, 1982.
mouse	LD50	oral	275mg/kg (275mg/kg)	Drugs in Japan Vol. 6, Pg. 334, 1982.