Cloxacillin benzathine (23736-58-5)

Identification
Name:	Cloxacillin benzathine
Synonyms:	4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-, compd. with N,N-bis(phenylmethyl)-1,2-ethanediamine (2:1);(2S,5R,6R)-6-(3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid compound with N,N-dibenzylethylenediamine (2:1);(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N-dibenzylethane-1,2-diamine;Benzathine cloxacillin;
CAS:	23736-58-5
EINECS:	245-855-2
Molecular Formula:	2(C₁₉H₁₈ClN₃O₅S).C₁₆H₂₀N₂
Molecular Weight:	1112.11
InChI:	InChI=1/2C19H18ClN3O5S.C16H20N2/c21-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h24-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1
Molecular Structure:
Properties
Density:	1.56 g/cm3
Specification:	The Cloxacillin benzathine, with the cas registry number 23736-58-5, is also known as 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-, compd. with N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1). Its EINECS number is 245-855-2. This chemical's molecular formula is 2(C₁₉H₁₈ClN₃O₅S).C₁₆H₂₀N₂ and formula weight is 1112.11. What's more, both its IUPAC name and systematic name are the same which is called (2S,5R,6R)-6-[[3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine. This chemical's classification code is Anti-Bacterial Agents; Anti-Infective Agents; Antibacterial. Physical properties about this chemical are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -1.2; (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: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 118.25 Å²; (13)Flash Point: 370.9 °C; (14)Enthalpy of Vaporization: 106.17 kJ/mol; (15)Boiling Point: 689.7 °C at 760 mmHg; (16)Vapour Pressure: 5.65E-20 mmHg at 25°C. You can still convert the following datas into molecular structure: (1)Canonical SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2 (2)Isomeric SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2 (3)InChI: InChI=1S/2C19H18ClN3O5S.C16H20N2/c21-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h24-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1 (4)InChIKey: COCFKSXGORCFOW-VZHMHXRYSA-N
Safety Data

Cloxacillin benzathine (23736-58-5)

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