CAS No.59721-29-8,Camostat mesilate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59721-29-8
Name:	Camostat mesilate
Article Data:	2

Formula:	C₂₀H₂₂N₄O₅^.CH₄O₃S
Molecular Weight:	494.525
Synonyms:	Camostatum [INN-Latin];Foipan (TN);p-Guanidinobenzoic acid, ester with (p-hydroxyphenyl)acetic acid, ester with N,N-dimethylglycolamide;Benzeneacetic acid, 4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-, 2-(dimethylamino)-2-oxoethyl ester, monomethanesulfonate;FOY 305;diaminomethylidene-[4-[4-(dimethylcarbamoylmethoxycarbonylmethyl)phenoxy]carbonylphenyl]azanium; methanesulfonate;Camostat mesylate;Camostat monomethanesulfonate;[4-(dimethylcarbamoylmethoxycarbonylmethyl)phenyl] 4-(diaminomethylideneamino)benzoate;Camostat [INN];Benzeneacetic acid,4-[[4-[(aminoiminomethyl)- amino]benzoyl]oxy]-,2-(dimethylamino)-2- oxoethyl ester,monomethanesulfonate;p-(p-Guanidinobenzoyloxy)phenyl acetic acid, N,N-dimethylcarbamoylmethyl ester;
EINECS:	694-565-6
Melting Point:	150-155 °C
Boiling Point:	634.6 °C at 760 mmHg
Flash Point:	337.6 °C
Solubility:	Soluble in water (100 mM), DMSO (100 mM), and ethanol (<1 mg/ml).
Appearance:	crystalline solid
Hazard Symbols:	Xi,N
Risk Codes:	36/37/38-50
Safety:	26-61
PSA:	197.56000
LogP:	2.84290

Synthetic route

: 59721-16-3
p-hydroxyphenylacetic acid-N, N-dimethylcarbamoylmethyl ester

: 59721-29-8
camostat mesylate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In pyridine; methanol; diethyl ether

: 59721-29-8
camostat mesylate

A: 16060-65-4
4-guanidinobenzoic acid

B: 71079-08-8
4-(4-guanidinobenzoyloxy)phenylacetic acid

Conditions

Conditions	Yield
With porcine esterase; sodium phosphate buffer at 37℃; Kinetics; pH 7.0;

: 59721-29-8
camostat mesylate

A: 14658-93-6
2-hydroxy-N,N-dimethylacetamide

B: 156-38-7
4-hydroxyphenylacetate

C: 16060-65-4
4-guanidinobenzoic acid

Conditions

Conditions	Yield
With Tris-HCl buffer; human liver carboxylesterase pI 4.5 at 37℃; pH=7.4; Enzyme kinetics; Hydrolysis;

...Expand

: 59721-29-8
camostat mesylate

A: 14658-93-6
2-hydroxy-N,N-dimethylacetamide

B: 71079-08-8
4-(4-guanidinobenzoyloxy)phenylacetic acid

Conditions

Conditions	Yield
With Tris-HCl buffer; human liver carboxylesterase pI 5.3 at 37℃; pH=7.4; Enzyme kinetics; Hydrolysis;

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Specification

The Camostat mesilate, with its CAS registry number 59721-29-8, has the IUPAC name of [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate; methanesulfonic acid. For being a kind of crystalline solid, its product categories are including All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. As to its usage, it is used as the protease inhibitor.

The physical properties of this chemical are as below: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 3.57; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 82.4; (13)Flash Point: 337.6 °C; (14)Enthalpy of Vaporization: 93.79 kJ/mol; (15)Boiling Point: 634.6 °C at 760 mmHg; (16)Vapour Pressure: 5.22E-16 mmHg at 25°C; (17)Exact Mass: 494.147135; (18)MonoIsotopic Mass: 494.147135; (19)Topological Polar Surface Area: 200; (20)Heavy Atom Count: 34; (21)Complexity: 695.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O
(2)InChI: InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)
(3)InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intravenous	200mg/kg (200mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.
mouse	LD50	oral	3gm/kg (3000mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 27, Pg. 719, 1985.
mouse	LD50	subcutaneous	1400mg/kg (1400mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.
rat	LD50	intravenous	152mg/kg (152mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.
rat	LD50	oral	3gm/kg (3000mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 27, Pg. 719, 1985.
rat	LD50	subcutaneous	1320mg/kg (1320mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.