CAS No.21736-83-4,SPECTINOMYCIN DIHYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	21736-83-4
Name:	SPECTINOMYCIN DIHYDROCHLORIDE
Article Data:	1

Formula:	C₁₄H₂₆Cl₂N₂O₇
Molecular Weight:	405.276
Synonyms:	4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride,(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- (9CI);(+)-Spectinomycin dihydrochloride;NSC 248616;Spectinomycindihydrochloride;Stanilo;sectinomycin HCl;
EINECS:	244-554-3
Density:	1.43g/cm3
Melting Point:	194 °C
Boiling Point:	583.1 °C at 760 mmHg
Flash Point:	306.4 °C
Solubility:	water: 50 mg/mL, clear, faintly yellow
Appearance:	white powder
PSA:	129.51000
LogP:	-0.53980

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Specification

The Spectinomycin dihydrochloride, with the CAS registry number 21736-83-4 and EINECS registry number 244-554-3, has the systematic name of (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride. And the molecular formula of this chemical is C₁₄H₂₆Cl₂N₂O₇. It is a kind of white powder, and belongs to the product category of Active pharmaceutical ingredients. What's more, it should be stored at 2-8°C. In addition, it is an antibiotic produced by Streptomyces spectabilis, and it is active against gram-negative bacteria and used for the treatment of gonorrhea.

The physical properties of Spectinomycin dihydrochloridee are as following: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.73; (4)ACD/LogD (pH 7.4): -0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.39; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 78.93 Å²; (13)Flash Point: 306.4 °C; (14)Enthalpy of Vaporization: 100.06 kJ/mol; (15)Boiling Point: 583.1 °C at 760 mmHg; (16)Vapour Pressure: 5.05E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Cl.O=C1[C@@]2(O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O[C@@H](C1)C)O
(2)InChI: InChI=1/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1
(3)InChIKey: FOGDPGQSHLLYIK-XYQGXRRIBK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
monkey	LD50	oral	500mg/kg (500mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 7, Pg. 100, 1965.
mouse	LD50	intramuscular	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
mouse	LD50	intraperitoneal	2350mg/kg (2350mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
mouse	LD50	intravenous	2850ug/kg (2.85mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 7, Pg. 100, 1965.
mouse	LD50	oral	> 10gm/kg (10000mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
mouse	LD50	subcutaneous	8400mg/kg (8400mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
rat	LD50	intramuscular	> 2500mg/kg (2500mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
rat	LD50	intraperitoneal	2020mg/kg (2020mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. 6, Pg. 382, 1982.