chempirical

Sodium dicloxacillin monohydrate

C19H18Cl2N3NaO6SCAS 13412-64-1510.32 g/mol

Open in Covalent MOL file
ONClClONHONSO−OH2ONa+
AmideAryl halideCarboxylic acidLactamSulfide

Properties

Molecular formula
C19H18Cl2N3NaO6S
Molar mass
510.32 g/mol
Exact mass
509.0191 Da
logP
2.57Crippen estimate
Polar surface area
147.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
13412-64-1
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C([O-])=O.O.[Na+]
InChIKey
QBFCIKYALGTFHK-VICXVTCVSA-N
InChI
InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/t13-,14+,17-;;/m1../s1

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

Names and synonyms

11 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, sodium salt, hydrate (1:1:1), (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, [2S-(2α,5α,6β)]-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S,5R,6R)-
  • P 1011
  • 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium salt monohydrate
  • Sodium dicloxacillin hydrate
  • Dicloxacillin sodium hydrate
  • Dicloxacillin sodium salt hydrate
  • Dicloxacillin sodium monohydrate
  • Dichlorstapenor sodium

Work with Sodium dicloxacillin 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

Similar compounds

Sodium cloxacillin monohydrate7081-44-987 % similar Flucloxacillin sodium1847-24-186 % similar Sodium oxacillin monohydrate7240-38-284 % similar Cloxacillin sodium642-78-483 % similar Oxacillin sodium1173-88-279 % similar Methicillin sodium132-92-359 % similar Sodium nafcillin monohydrate7177-50-654 % similar Dicloxacillin3116-76-553 % similar

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

Elsewhere

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