CAS No.22189-32-8,Spectinomycin dihydrochloride pentahydrate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	22189-32-8
Name:	Spectinomycin dihydrochloride pentahydrate

Formula:	C₁₄H₂₄N₂O₇·2(HCl)·5(H₂O)
Molecular Weight:	493.35
Synonyms:	4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride,pentahydrate (8CI);4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride,pentahydrate, [2R-(2a,4ab,5ab,6b,7b,8b,9a,9aa,10ab)]-;Spectinomycin hydrochloride hydrate;(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 pentahydrate;4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, hydrochloride, hydrate (1:2:5), (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-;
EINECS:	244-554-3
Melting Point:	205-207° (dec)
Boiling Point:	583.1 °C at 760 mmHg
Flash Point:	306.4 °C
Solubility:	Soluble in water, methanol, propylene glycol and 0.1 mol/L sodium hydroxide, soluble in 0.1 mol hydrochloric acid (> 20 mg/ml), very slightly soluble in benzene, chloroform, ethanol and acetone
Appearance:	Colorless acicular crystal
Safety:	24/25
PSA:	175.66000
LogP:	-0.86130

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Specification

The Spectinomycin dihydrochloride pentahydrate, with the CAS registry number 22189-32-8, is also known as 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, hydrochloride, hydrate (1:2:5), (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-. It belongs to the product categories of Antimycobacterial Antibiotics; Spectrum of Activity; Aminoglycosides Plant Tissue Culture; Antibiotics and Antimycotics; Antibiotics Research Essentials; Core Bioreagents; Bacteriostatic Antibiotics; Chemical Structure; L - ZAntibiotics; Others Alphabetic; Principle; Genetic Marker Selection Antibiotics; Interferes with Protein Synthesis Spectrum of Activity; L - Z; Mechanism of Action. Its EINECS number is 244-554-3. This chemical's molecular formula is C₁₄H₂₄N₂O₇·2(HCl)·5(H₂O) and molecular weight is 493.35. What's more, its systematic name is (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 pentahydrate. Its classification codes are: (1)Antibacterial; (2)Drug / Therapeutic Agent; (3)Reproductive Effect. Its storage temperature is 2 - 8 °C.

Physical properties of Spectinomycin dihydrochloride pentahydrate are: (1)ACD/LogP: 1.272; (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): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (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.O.O.O.O.O
(2)Std. InChI: InChI=1S/C14H24N2O7.2ClH.5H2O/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;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
(3)Std. InChIKey: DCHJOVNPPSBWHK-UXXUFHFZSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intramuscular	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
mouse	LD50	intraperitoneal	2350mg/kg (2350mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
mouse	LD50	oral	> 10mg/kg (10mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
mouse	LD50	subcutaneous	8400mg/kg (8400mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
rat	LD50	intramuscular	> 2500mg/kg (2500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
rat	LD50	intraperitoneal	2020mg/kg (2020mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Japanese Journal of Antibiotics. Vol. 29, Pg. 43, 1976.