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37091-65-9 molecular structure
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sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

ChemBase ID: 133572
Molecular Formular: C20H22N5NaO6S
Molecular Mass: 483.47335
Monoisotopic Mass: 483.11884873
SMILES and InChIs

SMILES:
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)NC(=O)N1CCNC1=O)C(=O)[O-])C.[Na+]
Canonical SMILES:
O=C([C@@H](c1ccccc1)NC(=O)N1CCNC1=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na+]
InChI:
InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1
InChIKey:
UVOCNBWUHNCKJM-XFAPPKAWSA-M

Cite this record

CBID:133572 http://www.chembase.cn/molecule-133572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC Traditional name
sodium azlocillin(1-)
Synonyms
D-α-([Imidazolidin-2-on-1-yl]carbonylamino)benzylpenicillin
Azlocillin sodium salt
CAS Number
37091-65-9
EC Number
253-347-7
MDL Number
MFCD07793330
PubChem SID
24891295
162227849
PubChem CID
23685176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7926 external link Add to cart Please log in.
Data Source Data ID
PubChem 23685176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4850655  H Acceptors
H Donor LogD (pH = 5.5) -2.3311994 
LogD (pH = 7.4) -3.7049859  Log P -0.32517126 
Molar Refractivity 122.5481 cm3 Polarizability 43.569794 Å3
Polar Surface Area 150.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
XH9250000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
42/43 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7926 external link
Application
Azlocillin is a semisynthetic penicillin and is a potent 1-lactam antibiotic. It is often used against Pseudomonas aeruginosa and has been used to develop novel antibiotic quantitation techniques 1.
Biochem/physiol Actions
Azlocillin inhibits penicillin-binding protein (PBP)-dependent bacterial cell wall synthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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