CAS No.50972-17-3,Bacampicillin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50972-17-3
Name:	Bacampicillin

Formula:	C₂₁H₂₇N₃O₇S
Molecular Weight:	465.527
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, [2S-[2a,5a,6b(S)]]-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- (9CI);Carampicillin;1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R)-6-[(R)-(2-amino-2-phenylacetamido)]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Ester with Ethyl 1-Hydroxyethylcarbonate;[2S-[2a,5a,6b(S)]]-6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid 1-[(Ethoxycarbonyl)oxy]ethyl Ester;1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;1'-Ethoxycarbonyloxyethyl 6-(D-a-Aminophenylacetamido)penicillanate;
EINECS:	253-580-4
Density:	1.37 g/cm³
Boiling Point:	678.4 °C at 760 mmHg
Flash Point:	364.1 °C
Appearance:	white to yellowish crystalline powder
PSA:	162.56000
LogP:	2.32490

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Specification

The Bacampicillin, with the CAS registry number 50972-17-3, has the systematic name of 1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate. And the molecular formula of the chemical is C₂₁H₂₇N₃O₇S.

The characteristics of Bacampicillin are as followings: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 1.36; (6)ACD/BCF (pH 7.4): 18.86; (7)ACD/KOC (pH 5.5): 19.49; (8)ACD/KOC (pH 7.4): 270.51; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 130.99 Å²; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 116.88 cm³; (15)Molar Volume: 338.3 cm³; (16)Polarizability: 46.33×10^-24cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 364.1 °C; (20)Enthalpy of Vaporization: 99.57 kJ/mol; (21)Boiling Point: 678.4 °C at 760 mmHg; (22)Vapour Pressure: 2.92E-18 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(OC(=O)OCC)C)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)N)[C@H]3SC2(C)C
(2)InChI: InChI=1/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
(3)InChIKey: PFOLLRNADZZWEX-FFGRCDKIBQ