Cloxacillin

C₁₉H₁₈ClN₃O₅SCAS 61-72-3435.88 g/mol

Open in Covalent MOL file

Amide Aryl halide Carboxylic acid Lactam Sulfide

Properties

Molecular formula: C₁₉H₁₈ClN₃O₅S
Molar mass: 435.88 g/mol
Exact mass: 435.0656 Da
logP: 3.12Crippen estimate
Polar surface area: 116.2 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4
Stereocentres: R, R, Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation85.4% of notifiers
H317 May cause an allergic skin reaction91.7% of notifiers
H319 Causes serious eye irritation85.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.9% of notifiers
H335 May cause respiratory irritation85.4% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

61-72-3

SMILES

Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O

InChIKey

LQOLIRLGBULYKD-JKIFEVAISA-N

InChI

InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

Weigh it out

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

Names and synonyms

13 names · show all

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
(2S,5R,6R)-6-[[[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido) penicillanic acid
6-(5-Methyl-3-o-chlorophenylisoxazole-4-carboxamido) penicillanic acid
Syntarpen
6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido]penicillanic acid
6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolylcarboxamido]penicillanic acid
BRL 1621
Methocillin S
Orbenin extra dry cow

Work with Cloxacillin

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.

Cloxacillin sodium642-78-4Salt Cloxacillin benzathine23736-58-5Salt Sodium cloxacillin monohydrate7081-44-9Salt

Similar compounds

Dicloxacillin3116-76-586 % similar Flucloxacillin5250-39-579 % similar Carbenicillin4697-36-350 % similar Penicillin G61-33-650 % similar Ampicillin69-53-449 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-347 % similar Ampicillin trihydrate7177-48-247 % similar Sodium dicloxacillin monohydrate13412-64-146 % similar

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

Same formula

Rivaroxaban366789-02-8 5-R-Rivaroxaban865479-71-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook