CAS No.85187-37-7,o-[(2'-hydroxy[1,1'-biphenyl]-4-yl)carbonyl]benzoic acid, compound with 1-[2-(4-chlorobenzhydryloxy)ethyl]piperidine (1:1) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	85187-37-7
Name:	o-[(2'-hydroxy[1,1'-biphenyl]-4-yl)carbonyl]benzoic acid, compound with 1-[2-(4-chlorobenzhydryloxy)ethyl]piperidine (1:1)

Formula:	C₄₀H₃₈ClNO₅
Molecular Weight:	648.1864
Synonyms:	Cloperastine fendizoate (JAN);Cloperastine fendizoate;1-[2-[(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidine; 2-(4-hydroxy-3-phenyl-benzoyl)benzoic acid;o-((2-Hydroxy(1,1-biphenyl)-4-yl)carbonyl)benzoic acid, compoundwith 1-(2-(4-chlorobenzhydryloxy)ethyl)piperidine (1:1);Hustazol (TN);Benzoic acid, 2-((6-hydroxy(1,1-biphenyl)-3-yl)carbonyl)-, compd. with 1-(2-((4-chlorophenyl)phenylmethoxy)ethyl)piperidine (1:1);
EINECS:	286-126-9
Boiling Point:	593.9 °C at 760 mmHg
Flash Point:	327 °C
PSA:	87.07000
LogP:	8.85820

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Specification

The Cloperastine fendizoate is an organic compound with the formula C₄₀H₃₈ClNO₅. The IUPAC name of this chemical is 1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine;2-(4-hydroxy-3-phenylbenzoyl)benzoic acid. With the CAS registry number 85187-37-7, it is also named as Benzoic acid, 2-((6-hydroxy(1,1'-biphenyl)-3-yl)carbonyl)-, compd. with 1-(2-((4-chlorophenyl)phenylmethoxy)ethyl)piperidine (1:1). The classification code is Drug / Therapeutic Agent.

The other characteristics of Cloperastine fendizoate can be summarized as: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 2.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.61; (8)ACD/KOC (pH 7.4): 1.55; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 327 °C; (13)Enthalpy of Vaporization: 93.11 kJ/mol; (14)Boiling Point: 593.9 °C at 760 mmHg; (15)Vapour Pressure: 5.95E-15 mmHg at 25°C; (16)Rotatable Bond Count: 10; (17)Tautomer Count: 5; (18)Exact Mass: 647.243851; (19)MonoIsotopic Mass: 647.243851; (20)Topological Polar Surface Area: 87.1; (21)Heavy Atom Count: 47; (22)Complexity: 772.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1ccccc1C(=O)c3ccc(O)c(c2ccccc2)c3.Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3
2. InChI:InChI=1/C20H24ClNO.C20H14O4/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1,3-4,7-12,20H,2,5-6,13-16H2;1-12,21H,(H,23,24)
3. InChIKey:PXZFKAKWSHBDCP-UHFFFAOYAZ

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	2288mg/kg (2288mg/kg)	Drugs in Japan Vol. -, Pg. 359, 1990.
mouse	LD50	oral	> 10gm/kg (10000mg/kg)	Drugs in Japan Vol. -, Pg. 359, 1990.
rat	LD50	intraperitoneal	3701mg/kg (3701mg/kg)	Drugs in Japan Vol. -, Pg. 359, 1990.
rat	LD50	oral	> 10gm/kg (10000mg/kg)	Drugs in Japan Vol. -, Pg. 359, 1990.