(7r)-7-Amino-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic information
- CAS
58909-56-1- Standard SMILES
Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)C2SC1- InChIKey
YTUNICCSPPTMJY-UYBGKAFVSA-N- Molecular formula
- C12H13N5O5S2
- Average molar mass
- 371.4 g/mol
- Monoisotopic mass
- 371.03581088
Names & identifiers
- Preferred name
- (7r)-7-Amino-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- IUPAC
- (7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- (6R-trans)-7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- Molecular formula
- C12H13N5O5S2
- Molecular weight
- 371.39
Names & synonyms
(7r)-7-amino-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidDTXSID20974411NS000027237-amino-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7(R)-amino-3-[[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thio]methyl]-3-cephem-4-carboxylic acidEinecs 261-491-7Ceftriaxone IMpurity ECeftriaxone EP Impurity ENicotinamide Impurity 1707-AMINOCEPHALOSPORANIC TRIAZINECeftriaxone Sodium Ep Impurity ECeftriaxone Impurity E USP/EP/BP
Show more names
Ceftriaxone Sodium USP Impurity FCeftriaxone EP Impurity E Monomer
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 721
Physicochemical properties
- Boiling point
- 718 ℃[at · 718℃[at 101 325 Pa]
- Density
- 2.03 · 2.03±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- pka
- 2.49 · 2.49±0.50(Predicted)
- Water Solubility
- 200 mg/L · 200mg/L at 20℃
- LogP
- -3.5 at · -3.5 at 20℃
- FDA UNII
- 9 ZSC4T2AG · V9ZSC4T2AG
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H317-H334
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Applications
UsesAn intermediate in the synthesis of cephalosporin antibiotics, Ceftriaxone (C245000) and Cefixime (C242800).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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