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| CAS No.: | 148016-81-3 |
|---|---|
| Name: | Doripenem |
| Molecular Structure: | |
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| Formula: | C15H24N4O6S2 |
| Molecular Weight: | 420.511 |
| Synonyms: | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-,[4R-[3(3S*,5S*),4a,5b,6b(R*)]]-;Doribax;1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-,(4R,5S,6S)-;S 4661; |
| EINECS: | 1308068-626-2 |
| Density: | 1.59 g/cm3 |
| Melting Point: | >186 °C dec. |
| Boiling Point: | 694.8 °C at 760 mmHg |
| Flash Point: | 374 °C |
| Appearance: | white to off-white powder |
| PSA: | 195.74000 |
| LogP: | 0.83560 |
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Chemistry
Molecular Structure of Doripenem (CAS NO.148016-81-3):
IUPAC: (4R,5S,6S)-6-(1-Hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Formula: C15H24N4O6S2
Molecular Weight: 420.5 g/mol
Density:1.59 g/cm3
Melting Point: >186 °C dec.
Flash Point: 374 °C
Boiling Point: 694.8 °C at 760 mmHg
Index of Refraction: 1.68
Molar Volume: 263.4 cm3
Surface Tension: 84.7 dyne/cm
Molar Refractivity: 99.63 cm3
Enthalpy of Vaporization: 116.36 kJ/mol
Vapour Pressure:2.49E-22 mmHg at 25 °C
XLogP3-AA: -3.4
H-Bond Donor: 5
H-Bond Acceptor: 9
Rotatable Bond Count: 7
Tautomer Count: 2
Exact Mass: 420.113726
MonoIsotopic Mass: 420.113726
Topological Polar Surface Area: 162
Heavy Atom Count: 27
Canonical SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O
Isomeric SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O))
[C@@H](C)O
InChI: InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKey: AVAACINZEOAHHE-VFZPANTDSA-N
Product Categories: Chiral Reagents;Intermediates & Fine Chemicals;Pharmaceuticals;Sulfur & Selenium Compounds
History
Doripenem with cas registry number of 148016-81-3 (formerly S-4661, Shionogi Co., Ltd. Japan) is a novel, broad-spectrum parenteral carbapenem antimicrobial with initial research reports dating from international meetings in 1994. It was launched by Shionogi Co. of Japan under the brand name Finibax in 2005, and is being marketed outside Japan by Johnson & Johnson. Then, on October 12, 2007, Doripenem was approved by the United States Food and Drug Administration. It was allowed to be sold under the tradename Doribax.
Uses
Doripenem (CAS NO.148016-81-3) can be used as an antibacterial agent for bacteria infections.
Specification
Doripenem (CAS NO.148016-81-3) is also known as (+)-(4R,5S,6S)-6-((1R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)-3-pyrrolidinyl)thio)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid ; Doribax ; S 4661 ; S-4661 ; UNII-BHV525JOBH ; 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((aminosulfonyl)amino)methyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)- . Doripenem (CAS NO.148016-81-3) is a chiral reagent with the appearance of white to off-white powder. Doripenem can be soluble in water, slightly soluble in methanol . It is also soluble in N,N-dimethylformamide . It is virtually insoluble in Ethanol . Doripenem is an ultra-broad spectrum injectable antibiotic.