Cefaclor monohydrate

C₁₅H₁₆ClN₃O₅SCAS 70356-03-5385.82 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Sulfide Vinyl halide

Properties

Molecular formula: C₁₅H₁₆ClN₃O₅S
Molar mass: 385.82 g/mol
Exact mass: 385.0499 Da
logP: 0.64Crippen estimate
Polar surface area: 147.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4
Stereocentres: R, R, Rin SMILES atom order

Hazards

Warning

H319 Causes serious eye irritation92.9% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number

70356-03-5

SMILES

N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O

InChIKey

WKJGTOYAEQDNIA-IOOZKYRYSA-N

InChI

InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1

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

Names and synonyms

5 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, hydrate (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, monohydrate, [6R-[6α,7β(R*)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, monohydrate, (6R,7R)-
Cephaclor monohydrate
Keflor

Work with Cefaclor monohydrate

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.

Cefaclor53994-73-3Anhydrous

Similar compounds

Cephalexin monohydrate23325-78-278 % similar Cephalexin15686-71-273 % similar Cefadroxil monohydrate66592-87-865 % similar Cefadroxil50370-12-261 % similar Cefprozil92665-29-758 % similar Cefatrizine51627-14-653 % similar (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid53994-69-752 % similar Ampicillin trihydrate7177-48-249 % similar

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

Elsewhere

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