3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

HCID 13729
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Basic information

CAS
68090-55-1
Standard SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
InChIKey
HSHGZXNAXBPPDL-UHFFFAOYSA-N
Molecular formula
C10H12N2O5S
Average molar mass
272.28 g/mol

Names & identifiers

Preferred name
3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
IUPAC
3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidRefChem:1066327DTXCID30203623DTXSID20859557108260-00-068090-55-13-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(7R,7aR)-3-(acetyloxymethyl)-7-amino-6-oxo-2H,7H-azetidino[2,1-b]1,3-thiazine- 4-carboxylic acidSR-01000317524Ceftriaxone Sodium E-Isomer
Show more names
SCHEMBL7514855CHEMBL1161449HMS5087C14(6r)-3-(Acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidMFCD00127769s2530SBB003037STK397072

Database identifiers

CAS
68090-55-1
PubChem CID
13729
ChEMBL
CHEMBL1161449
EC Number
675-229-8
Nikkaji
J1.103.171D

Properties

Computed structural propertiesFilling in

XLogP
-4
Topological polar surface area
135 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
4
Heavy atoms
18

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Related reactions

60 records
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Compound notes

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