Ceftiofur hydrochloride

C₁₉H₁₈ClN₅O₇S₃CAS 103980-44-5560.01 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Oxime Sulfide

Properties

Molecular formula: C₁₉H₁₈ClN₅O₇S₃
Molar mass: 560.01 g/mol
Exact mass: 559.0057 Da
logP: 2.07Crippen estimate
Polar surface area: 181.6 Å²
H-bond donors / acceptors: 4 / 11
Rotatable bonds: 8
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction60% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled98.9% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure38.9% of notifiers

Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P319, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

103980-44-5

SMILES

CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(=N)[nH]1.Cl

InChIKey

KEQFDTJEEQKVLM-JUODUXDSSA-N

InChI

InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-, hydrochloride (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-, monohydrochloride, [6R-[6α,7β(Z)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-, monohydrochloride, (6R,7R)-
U 64279A
Excenel
U 67279A
Excenel RTU
Cefalus
Spectramast LC
Aviar

Work with Ceftiofur hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ceftiofur80370-57-6Free base Ceftiofur sodium104010-37-9Salt

Similar compounds

Cefpodoxime80210-62-469 % similar Cefmenoxime hydrochloride75738-58-866 % similar Cefotaxime63527-52-666 % similar Cefetamet65052-63-366 % similar Cefuzonam82219-78-165 % similar Cefmenoxime65085-01-063 % similar Cefteram82547-58-863 % similar Cefoselis122841-10-561 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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