4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxa flucloxacillin 5250-39-5
Identification and Related Records
【Name】
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-
【CAS Registry number】
5250-39-5
【Synonyms】
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-(8CI)
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,[2S-(2a,5a,6b)]-
6-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid
6-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]penicillanicacid
Abboflox
BRL 2039
Culpen
FK 900
Floxacillin
Flucloxacillin
Fluoxacillin
Flupen
Penplus
Staphlipen
[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]penicillin
【EINECS(EC#)】
226-051-0
【Molecular Formula】
C19H17 Cl F N3 O5 S (Products with the same molecular formula)
【Molecular Weight】
453.871783
【Inchi】
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
【InChIKey】
UIOFUWFRIANQPC-JKIFEVAISA-N
【Canonical SMILES】
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
【Isomers smiles】
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)
C(=O)O
【MOL File】
5250-39-5.mol
Chemical and Physical Properties
【Appearance】
white to off white free flowing crystalline powder
【Density】
1.59 g/cm3
【Boiling Point】
677.3 °C at 760 mmHg
【Flash Point】
363.4 °C
【Water】
Soluble
【Solubilities】
Soluble
【Computed Properties】
Molecular Weight:453.871783 [g/mol]
Molecular Formula:C19H17ClFN3O5S
XLogP3:2.6
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:4
Tautomer Count:4
Exact Mass:453.056147
MonoIsotopic Mass:453.056147
Topological Polar Surface Area:138
Heavy Atom Count:30
Formal Charge:0
Complexity:758
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:5.8
Conformer Sampling RMSD:0.8
CID Conformer Count:53
CAS NO:114435-02-8
CAS NO:1541-67-9
CAS NO:423-55-2
CAS NO:1438-82-0
CAS NO:124-41-4
CAS NO:409071-16-5
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View