CAS No.68377-91-3,AROTINOLOL HCL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	68377-91-3
Name:	AROTINOLOL HCL
Article Data:	4

Formula:	C₁₅H₂₁N₃O₂S₃^.HCl
Molecular Weight:	408.01
Synonyms:	2-Thiophenecarboxamide,5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-,monohydrochloride (9CI);2-Thiophenecarboxamide,5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-,monohydrochloride, (?à)-;ARL;Arotinolol hydrochloride;S 596;
Density:	1.35 g/cm³
Melting Point:	234-235.5° (dec)
Boiling Point:	599.8 °C at 760mmHg
Flash Point:	316.6 °C
Solubility:	Practically insoluble in water
PSA:	170.02000
LogP:	4.70480

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Specification

The IUPAC name of Arotinolol hydrochloride is 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide hydrochloride. With the CAS registry number 68377-91-3, it is also named as (+-)-2-(3'-tert-Butylamino-2'-hydroxypropylthio)-4-(5'-carbamoyl-2'-thienyl)thiazole HCl. The classification codes are Drug / Therapeutic Agent; Reproductive Effect. It is highly toxic. And it will produce toxic nitrogen oxide, sulfur oxides and hydrogen chloride fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Arotinolol hydrochloride separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.04; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.04; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 19.05; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9 ; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 99.5 cm³; (14)Molar Volume: 274 cm³; (15)Polarizability: 39.44×10^-24 cm³; (16)Surface Tension: 67.8 dyne/cm; (17)Enthalpy of Vaporization: 93.9 kJ/mol; (18)Vapour Pressure: 3.09E-15 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Tautomer Count: 2; (21)Exact Mass: 407.056267; (22)MonoIsotopic Mass: 407.056267; (23)Topological Polar Surface Area: 170; (24)Heavy Atom Count: 24; (25)Complexity: 406.

People can use the following data to convert to the molecule structure.
1. Smiles:c1(ccc(s1)c1nc(sc1)SC[C@@H](CNC(C)(C)C)O)C(=O)N.Cl
2. InChI:InChI=1/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	360mg/kg (360mg/kg)	Drugs of the Future. Vol. 4, Pg. 442, 1979.
mouse	LD50	intravenous	69mg/kg (69mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 365, 1986.
mouse	LD50	oral	5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 4, Pg. 442, 1979.
mouse	LD50	subcutaneous	> 1gm/kg (1000mg/kg)	Drugs in Japan Vol. -, Pg. 471, 1995.
rat	LD50	intraperitoneal	340mg/kg (340mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 365, 1986.
rat	LD50	intravenous	> 25mg/kg (25mg/kg)	Drugs in Japan Vol. -, Pg. 471, 1995.
rat	LD50	oral	86mg/kg (86mg/kg)	Drugs of the Future. Vol. 4, Pg. 442, 1979.
rat	LD50	subcutaneous	> 1gm/kg (1000mg/kg)	Drugs in Japan Vol. -, Pg. 471, 1995.