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| 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 |
| Molecular Structure: | |
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| 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