CAS No.117772-70-0,Azithromycin dihydrate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	117772-70-0
Name:	Azithromycin dihydrate
Article Data:	11

Formula:	C₃₈H₇₂N₂O₁₂.2H₂O
Molecular Weight:	767.011
Synonyms:	1-Oxa-6-azacyclopentadecan-15-one,13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,dihydrate, [2R-(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)]-;Azithromycindihydrate;
EINECS:	641-134-5
Density:	1.18 g/cm³
Melting Point:	126 °C
Boiling Point:	822.1 °C at 760 mmHg
Flash Point:	451 °C
Appearance:	White or almost white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25-36/37/39
PSA:	198.54000
LogP:	1.71000

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Specification

The Azithromycindihydrate, with its CAS registry number 117772-70-0, has the IUPAC name of(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one dihydrate. With its molecular foumula of C₃₈H₇₂N₂O₁₂.2H₂O, it has the formula weight of 785.01. Besides, it belongs to the product categories which include Macrolides (Antibiotics for Research and Experimental Use); Antibiotics for Research and Experimental Use; Biochemistry. When comes to its usage, it is usually applied as the semi-synthetic macrolide antibiotic.

The characteristics of Azithromycindihydrate are as follows: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.74; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.36; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 18.25; (9)#H bond acceptors: 14; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 125.08; (13)Flash Point: 451 °C; (14)Enthalpy of Vaporization: 135.99 kJ/mol; (15)Boiling Point: 822.1 °C at 760 mmHg; (16)Vapour Pressure: 2.51E-31 mmHg at 25°C; (17)Exact Mass: 784.529655; (18)MonoIsotopic Mass: 784.529655; (19)Topological Polar Surface Area: 182; (20)Heavy Atom Count: 54; (21)Complexity: 1150; (22)Defined Atom StereoCenter Count: 15; (23)Undefined Atom StereoCenter Count: 3; (24)Covalently-Bonded Unit Count: 3.

When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and then remember to avoid contacting with skin and eyes.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C3O[C@H](CC)[C@](O)(C)[C@H](O)[C@H](N(C)C[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)C.O.O
(2)InChI:InChI=1/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1
(3)InChIKey:SRMPHJKQVUDLQE-KUJJYQHYBS