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Molecule

Doxycycline Hyclate

CAS: 24390-14-5 · C24H33ClN2O10

2D Structure

3D Structure

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Basic Information

CAS Registry Number
24390-14-5
Molecular Formula
C24H33ClN2O10
Molecular Mass
544.99 g/mol

Identifiers

CAS Registry Number

24390-14-5

SMILES

CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=N)O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.O

InChI Key

JRNIHERUNQWMMW-WBYAVNBMSA-N

InChI

InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10+,14+,15-,17-,22-;;;/m0.../s1

Names and Synonyms

  • Doxycycline Hyclate Synonym
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrochloride, (4S,4aR,5S,5aR,6R,12aS)-, compd. with ethanol, hydrate (2:2:1:1) Synonym
  • 2-Naphthacenecarboxamide, 4β-(dimethylamino)-1,4,4aβ,5,5aβ,6,11,12a-octahydro-3,5β,10,12,12aβ-pentahydroxy-6β-methyl-1,11-dioxo-, monohydrochloride, compd. with ethyl alc. (2:1), monohydrate Synonym
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4α,4aα,5α,5aα,6α,12aα)]-, compd. with ethanol (2:1), monohydrate Synonym
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,6R,12aS)-, compd. with ethanol (2:1), monohydrate Synonym
  • Ethanol, compd. with [4S-(4α,4aα,5α,5aα,6α,12aα)]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride (1:2), monohydrate Synonym
  • Ethanol, compd. with (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride (1:2), monohydrate Synonym
  • Doxycycline hydrochloride hemiethanolate hemihydrate Synonym
  • Doxycycline hyclate Synonym
  • 6-Desoxy-5-hydroxytetracycline hydrochloride hemihydrate hemiethanolate Synonym
  • Atridox Synonym
  • Periostat Synonym
  • Monodoks Synonym
  • Tetraclean Synonym
  • BioPure MTAD Synonym
  • Doxyprex Synonym
  • DOX-T 100 Synonym
  • DOXY 100 Synonym
  • WC 2031 Synonym
  • Doxitrat Synonym
  • Doryx Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 544.99 g/mol CAS Common Chemistry
544.9850000000001 g/mol RDKit
544.985 g/mol RDKit
544.982 g/mol chempirical lib
Canonical SMILES Cl.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(C)C3C(O)C2C(C1O)N(C)C.O.OCC CAS Common Chemistry
InChI InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10+,14+,15-,17-,22-;;;/m0.../s1 CAS Common Chemistry
InChI Key InChIKey=JRNIHERUNQWMMW-WBYAVNBMSA-N CAS Common Chemistry
Name Doxycycline hyclate CAS Common Chemistry
Heavy Atom Count 37 RDKit
Hydrogen Bond Acceptors 10 RDKit
Hydrogen Bond Donors 8 RDKit
Rotatable Bonds 2 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 234.33999999999997 Ų RDKit
234.34 Ų RDKit
LogP 0.29806999999999967 RDKit
0.2981 RDKit
Molar Refractivity 134.55760000000006 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4583 RDKit
0.46 chempirical lib
Exact Mass 544.182372936 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 544.99 g/mol. Edit any field — others recompute live.

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