CAS No.66148-78-5,(2S,5R,6S)-6-[(3-Hydroxy-3-oxo-2-thiophen-3-ylpropanoyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	66148-78-5
Name:	(2S,5R,6S)-6-[(3-Hydroxy-3-oxo-2-thiophen-3-ylpropanoyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Article Data:	4

Formula:	C₁₆H₁₈N₂O₇S₂
Molecular Weight:	414.46
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(carboxy-3-thienylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-,(2S,5R,6S)- (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[(carboxy-3-thienylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-, [2S-(2a,5a,6a)]-;AB 17421;Temocillin;(2S,5R,6S)-6-{[Carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylato;
EINECS:	266-184-1
Density:	1.6 g/cm³
Boiling Point:	761.9 °C at 760 mmHg
Flash Point:	414.6 °C
PSA:	186.78000
LogP:	0.85090

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Specification

The Temocillin, with the cas registry number 66148-78-5, has the systematic name of (2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. The molecular formula of the chemical is C₁₆H₁₈N₂O₇S₂.

The characteristics of this chemical are as followings: (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; (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: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 155.99 Å²; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 97.14 cm³; (15)Molar Volume: 258.4 cm³; (16)Polarizability: 38.51×10^-24cm³; (17)Surface Tension: 82.4 dyne/cm; (18)Density: 1.6 g/cm³; (19)Flash Point: 414.6 °C; (20)Enthalpy of Vaporization: 116.43 kJ/mol; (21)Boiling Point: 761.9 °C at 760 mmHg; (22)Vapour Pressure: 2.09E-24 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H]2N3C(=O)[C@@](OC)(NC(=O)C(c1ccsc1)C(=O)O)[C@H]3SC2(C)C
(2)InChI: InChI=1/C16H18N2O7S2/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)/t8?,9-,14+,16-/m0/s1
(3)InChIKey: BVCKFLJARNKCSS-DWPRYXJFBJ