chempirical

Demeclocycline hydrochloride

C21H22Cl2N2O8CAS 64-73-3501.31 g/mol

Open in Covalent MOL file
NHOH2NOOHOHOOHOClOHHCl
AlcoholAlkeneAryl halideKetonePhenolTertiary amine

Properties

Molecular formula
C21H22Cl2N2O8
Molar mass
501.31 g/mol
Exact mass
500.0753 Da
logP
1.74Crippen estimate
Polar surface area
182.6 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
2
Stereocentres
S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
64-73-3
SMILES
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChIKey
GVSJQNRGSCOSNJ-KBHRXELFSA-N
InChI
InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1

Weigh it out

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

Names and synonyms

15 names · show all
  • 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-
  • 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, monohydrochloride
  • 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, monohydrochloride, [4S-(4α,4aα,5aα,6β,12aα)]-
  • 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, monohydrochloride, (4S,4aS,5aS,6S,12aS)-
  • 7-Chloro-6-demethyltetracycline hydrochloride
  • 7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride
  • Declomycin hydrochloride
  • Demethylchlorotetracycline hydrochloride
  • Ledermycin hydrochloride
  • 6-Demethyl-7-chlorotetracycline hydrochloride
  • Declomycin
  • Meciclin
  • Detravis
  • Demetraciclina
  • Clortetrin

Work with Demeclocycline 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

Similar compounds

Chlortetracycline hydrochloride64-72-271 % similar Chlortetracycline57-62-567 % similar Minocycline hydrochloride13614-98-763 % similar (-)-Tetracycline hydrochloride64-75-563 % similar Sancycline808-26-462 % similar Minocycline10118-90-860 % similar (-)-Tetracycline60-54-860 % similar Methacycline hydrochloride3963-95-955 % similar

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

Elsewhere

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