CAS No.26116-56-3,(9S)-9-Amino-9-deoxoerythromycin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	26116-56-3
Name:	(9S)-9-Amino-9-deoxoerythromycin
Article Data:	9

Formula:	C₃₇H₇₀N₂O₁₂
Molecular Weight:	734.969
Synonyms:	Erythromycin,9-amino-9-deoxo-, stereoisomer (8CI);(9S)-9-Deoxy-9-aminoerythromycin A;(9S)-Erythromycylamine A;9(S)-Erythromycylamine;BRL 42852ER;Erythromycylamine;LY 024410;
EINECS:	406-790-7
Density:	1.19 g/cm³
Melting Point:	123-127°C
Boiling Point:	810.3 °C at 760 mmHg
Flash Point:	443.8 °C
Hazard Symbols:	Xi,N
Risk Codes:	41-50/53
Safety:	26-39-60-61
PSA:	202.86000
LogP:	2.24410

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Specification

The CAS registry number of Erythromycin,9-amino-9-deoxo-, (9S)- is 26116-56-3. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals. This chemical is also named as (9S)-9-Amino-9-deoxoerythromycin. Its EINECS registry number is 406-790-7. In addition, its molecular formula is C₃₇H₇₀N₂O₁₂ and molecular weight is 734.962. Its systematic name and IUPAC name are the same which is called (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one. This chemical's classification codes are Drug; Therapeutic agent.

Physical properties about Erythromycin,9-amino-9-deoxo-, (9S)- are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.55; (4)ACD/LogD (pH 7.4): -0.83; (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): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 192.65 cm³; (14)Molar Volume: 614.4 cm³; (15)Surface Tension: 51.8 dyne/cm; (16)Density: 1.19 g/cm³; (17)Flash Point: 443.8 °C; (18)Enthalpy of Vaporization: 134.12 kJ/mol; (19)Boiling Point: 810.3 °C at 760 mmHg.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It may present an immediate or delayed danger to one or more components of the environment. It is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It is also a risk of serious damage to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear eye/face protection. This material and its container must be disposed of as hazardous waste. Finally, you must avoid release to the environment. Refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)[C@@H](N)[C@H](C)C[C@](O)(C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)C)[C@H]3C)C
(2)InChI: InChI=1/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
(3)InChIKey: XCLJRCAJSCMIND-JCTYMORFBD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	120mg/kg (120mg/kg)	European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 83, 1978.
mouse	LD50	intravenous	57500ug/kg (57.5mg/kg)	European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 83, 1978.
mouse	LD50	oral	> 3gm/kg (3000mg/kg)	European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 83, 1978.