CAS No.61545-06-0,TEMOCILLIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61545-06-0
Name:	TEMOCILLIN

Formula:	C₁₆H₁₈N₂O₇S₂^.2Na
Molecular Weight:	460.43
Synonyms:	Disodium (2S-(2alpha,5alpha,6alpha))-6-(carboxylato-3-thienylacetamido)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate;(2S,5R)-6-[(2-carboxy-2-thiophen-3-yl-acetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; sodium;4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxy-3-thienylacetyl)amino)-6-methoxy-3,3-dimethyl-7-oxo-, disodium salt, (2S-(2alpha,5alpha,6alpha))-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[(carboxy-3-thienylacetyl)amino]-6- methoxy-3,3-dimethyl-7-oxo-,disodium salt,(2S,5R,6S)-;
EINECS:	262-835-9
Density:	1.6g/cm3
Boiling Point:	761.9 °C at 760 mmHg
Flash Point:	414.6 °C
PSA:	190.27000
LogP:	1.30030

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Specification

The Temocillin disodium salt, with the CAS registry number 61545-06-0, is also known as Disodium (2S-(2alpha,5alpha,6alpha))-6-(carboxylato-3-thienylacetamido)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate. Its EINECS number is 262-835-9. This chemical's molecular formula is C₁₆H₁₈N₂O₇S₂^.2Na and molecular weight is 460.43. What's more, its systematic name is (2S,5R,6S)-6-[[2-Carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium salt. Its classification codes are: (1)Anti-Bacterial Agents; (2)Anti-Infective Agents. This chemical is a beta-lactam antibiotic with unusual spectrum of antibacterial activity & exceptional stability to bacterial beta-lactamases.

Physical properties of Temocillin disodium salt are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.68; (4)ACD/LogD (pH 7.4): -2.71; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 155.99 Å²; (13)Flash Point: 414.6 °C; (14)Enthalpy of Vaporization: 116.43 kJ/mol; (15)Boiling Point: 761.9 °C at 760 mmHg; (16)Vapour Pressure: 2.09E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C1(=O)N2[C@@H]([C@@]1(NC(=O)[C@@H](C(=O)O)c1ccsc1)OC)SC([C@@H]2C(O)=O)(C)C.[Na].[Na]
(2)InChI: InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1
(3)InChIKey: InChIKey=MRGCZDWBFFUEES-CWBCWDDISA-L