CAS No.18323-44-9,L-threo-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	18323-44-9
Name:	L-threo-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-

Formula:	C₁₈H₃₃ClN₂O₅S
Molecular Weight:	424.98
Synonyms:	L-threo-D-galacto-Octopyranoside,methyl7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-,trans- a- (8CI);L-threo-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-,(2S-trans)-;7(S)-Chloro-7-deoxylincomycin;7-Chloro-7-deoxylincomycin;7-Chlorolincomycin;7-Deoxy-7(S)-chlorolincomycin;Antirobe;Chlolincocin;ClindaDerm;Clinimycin;Dalacine;Klimicin;
EINECS:	242-209-1
Density:	1.29 g/cm³
Melting Point:	141 - 143oC
Boiling Point:	628.077 °C at 760 mmHg
Flash Point:	333.649 °C
Solubility:
Appearance:	white crystalline powder
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA:	127.56000
LogP:	0.71830

Specification

The Clindamycin, with the CAS registry number 18323-44-9, is also known as 7-Deoxy-7(S)-chlorolincomycin. Its EINECS registry number is 242-209-1. This chemical's molecular formula is C₁₈H₃₃ClN₂O₅S and molecular weight is 424.98. What's more, its IUPAC name is called (2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide. Clindamycin is a lincosamide antibiotic. It is usually used to treat infections with anaerobic bacteria but can also be used to treat some protozoal diseases, such as malaria. It is a common topical treatment for acne and can be useful against some methicillin-resistant Staphylococcus aureus infections.

Physical properties about Clindamycin are: (1)ACD/LogP: 1.826; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.30; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 21.14; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 127.56 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 107.949 cm³; (15)Molar Volume: 327.244 cm³; (16)Polarizability: 42.794×10^-24cm³; (17)Surface Tension: 56.25 dyne/cm; (18)Density: 1.299 g/cm³; (19)Flash Point: 333.649 °C; (20)Enthalpy of Vaporization: 106.524 kJ/mol; (21)Boiling Point: 628.077 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of Clindamycin: it is used to produce other chemicals. For example, it can react with 1-methyl-1,4-dihydro-tetrazole-5-thione to get 1-methyl-4-propyl-pyrrolidine-2-carboxylic acid [2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro-pyran-2-yl)-propyl]-amide. This reaction needs reagent K₂CO₃ and solvent dimethylformamide at temperature of 100-105 °C. The yield is 39.2 %.

Clindamycin can react with 1-methyl-1,4-dihydro-tetrazole-5-thione to get 1-methyl-4-propyl-pyrrolidine-2-carboxylic acid [2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro-pyran-2-yl)-propyl]-amide.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl[C@@H](C)[C@@H](NC(=O)[C@H]1N(C)C[C@H](CCC)C1)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
(2) InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
(3) InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
hamster	LDLo	oral	1mg/kg (1mg/kg)	GASTROINTESTINAL: OTHER CHANGES	Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 794, 1984.
rabbit	LDLo	oral	1mg/kg (1mg/kg)		Recueil de Medecine Veterinaire. Vol. 156, Pg. 915, 1980.
rat	LD50	subcutaneous	2618mg/kg (2618mg/kg)		Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.