CAS No.161715-24-8,(1R,5S,6S)-6-[1(R)-Hydroxyethyl]-1-methyl-2-[1-(2-thiazolin-2-yl)azetidin-3-ylsulfanyl]-1-carba-2-penem-3-carboxylic acid pivaloyloxymethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	161715-24-8
Name:	(1R,5S,6S)-6-[1(R)-Hydroxyethyl]-1-methyl-2-[1-(2-thiazolin-2-yl)azetidin-3-ylsulfanyl]-1-carba-2-penem-3-carboxylic acid pivaloyloxymethyl ester
Article Data:	14

Formula:	C₂₂H₃₁N₃O₆S₂
Molecular Weight:	497.637
Synonyms:	1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-,(2,2-dimethyl-1-oxopropoxy)methyl ester, [4R-[4a,5b,6b(R*)]]-;Orapenem;Tebipenempivoxil;L 084;Tebipenem pivoxil;
EINECS:	1308068-626-2
Density:	1.504 g/cm³
Melting Point:	140-142℃
Boiling Point:	661.905 °C at 760 mmHg
Flash Point:	354.107 °C
PSA:	159.34000
LogP:	0.97710

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Specification

The IUPAC name of Tebipenem pivoxil is 2,2-dimethylpropanoyloxymethyl(4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate. With the CAS registry number 161715-24-8, it is also named as Tebipenem. The product's category is API. In addition, its molecular formula is C₂₂H₃₁N₃O₆S₂ and molecular weight is 497.62804.

The other characteristics of Tebipenem pivoxil can be summarized as: (1)ACD/LogP: -0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 13; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 159.34 Å²; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 126.122 cm³; (15)Molar Volume: 330.778 cm³; (16)Polarizability: 49.999×10^-24cm³; (17)Surface Tension: 57.26 dyne/cm; (18)Density: 1.504 g/cm³; (19)Flash Point: 354.107 °C; (20)Enthalpy of Vaporization: 111.473 kJ/mol; (21)Boiling Point: 661.905 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCOC(=O)C=4N1C(=O)[C@H]([C@H](O)C)[C@H]1[C@H](C=4SC3CN(C/2=N/CCS\2)C3)C)C(C)(C)C
(2)InChI: InChI=1/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
(3)InChIKey: SNUDIPVBUUXCDG-QHSBEEBCBW