Basic information
- CAS
113826-44-1- Standard SMILES
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.O.O- InChIKey
OMYIZCZQILAOGB-BYLXUVCXSA-N- Molecular formula
- C25H31N9O10S2
- Average molar mass
- 681.7 g/mol
- Monoisotopic mass
- 681.16353019
Names & identifiers
- Preferred name
- Cefoperazone Dihydrate
- IUPAC
- (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
- English name
- Cefoperazone dihydrate
- Molecular formula
- C25H29N9O9S2
- Molecular weight
- 663.68
Names & synonyms
Cefoperazone dihydrate113826-44-1DTXSID70423565RefChem:124237DTXCID30374403663-513-4Cefoperazone (dihydrate)P4ABU378WM(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinecarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid dihydrate(6R,7R)-7-[(R)-2-(4-Ethyl-2,3-dioxo-1-piperazinecarboxamido)-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, dihydrate, (6R-(6alpha,7beta(R*)))-
Show more names
Properties
Computed structural properties
- Topological polar surface area
- 273 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,250
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChIKey
- OMYIZCZQILAOGB-BYLXUVCXSA-N
- SMILES
- O.O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c5ccc(O)cc5)C(=O)C1=O
- FDA UNII
- 4 ABU378WM · P4ABU378WM
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334
- Precautionary statements
- 261 · P261-P280-P284-P304+P340-P342+P311
- Hazard Codes
- Xn
- Risk Statements
- 42 · 42/43
- Safety Statements
- 22 · 22-36/37-45
- WGK Germany
- 3 · 3
- HS Code
- 2941906000 · 2941906000
Safety & regulation
GHS classification
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- wgk
- 3
- hs_code
- 2941906000
- risk_code
- 42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-36/37-45
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H334
- Hazard Classifications
- Resp. Sens. 1Skin Sens. 1
- Precautionary statements
- P261-P280-P284-P304+P340-P342+P311
Chemistry & industry
Applications
UsesCefoperazone dihydrate (CAS# 113826-44-1) is the hydrated form of Cefoperazone acid (C242903), an antimicrobial β-lactamase inhibitor.
Suppliers7 total
南京世洲生物科技有限公司13675144456 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
广州市桐晖药业有限公司020-66392521-118 18922260391 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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