Oxytetracycline Hydrochloride

CAS: 2058-46-0 · C22H25ClN2O9

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 2058-46-0
Molecular Formula: C22H25ClN2O9
Molecular Mass: 496.90 g/mol

Identifiers

CAS Registry Number

2058-46-0

SMILES

CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl

InChI Key

UBDNTYUBJLXUNN-IFLJXUKPSA-N

InChI

InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1

Names and Synonyms

Oxytetracycline Hydrochloride Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aR,5S,5aR,6S,12aS)- Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, monohydrochloride Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4α,4aα,5α,5aα,6β,12aα)]- Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,6S,12aS)- Synonym
1-Dimethylamino-1,4,6,11,12,13,14,18-octahydro-2,5,7,11,12,14-hexahydroxy-4,6-dioxo-11-methylnaphthacene-3-carbonamide hydrochloride Synonym
Liquamycin Injectable Synonym
Oxytetracycline hydrochloride Synonym
Terramycin hydrochloride Synonym
Tetran hydrochloride Synonym
5-Hydroxytetracycline hydrochloride Synonym
TM 5 Synonym
5-Hydroxytetracycline monohydrochloride Synonym
Aquacycline Synonym
Engemycin Synonym
Oxytetrin Synonym
Mepatar Synonym
Oxytet Synonym
Oxylag Synonym
Gynamousse Synonym
Oxybiocycline Synonym
Oxycyclin Synonym
Occrycetin Synonym
Terraject Synonym
Oxyject Synonym
Oxy-Dumocyclin Synonym
Oxypan Synonym
Toxinal Synonym
Duphacycline Synonym
Oxytetracid Synonym
Oxy WS Synonym
Tetramel Synonym
Oxlopar Synonym
Alamycin Synonym
Oxybiotic Synonym
Tetra-Tabilinen Synonym
Biocyl Synonym
Maxicyklin Synonym
Vetilmicin Synonym
Teramycin Synonym
Terramycin 343 Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	496.90 g/mol	CAS Common Chemistry
	496.90000000000015 g/mol	RDKit
	496.9 g/mol	RDKit
	496.897 g/mol	chempirical lib
Canonical SMILES	Cl.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C(C1O)N(C)C	CAS Common Chemistry
InChI	InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1	CAS Common Chemistry
InChI Key	InChIKey=UBDNTYUBJLXUNN-IFLJXUKPSA-N	CAS Common Chemistry
Melting Point	178 °C (decomp)	CAS Common Chemistry
Name	Oxytetracycline hydrochloride	CAS Common Chemistry
Heavy Atom Count	34	RDKit
Hydrogen Bond Acceptors	10	RDKit
Hydrogen Bond Donors	8	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	202.83999999999997 Å²	RDKit
	202.84 Å²	RDKit
	190.76 Å²	chempirical lib
LogP	0.22816999999999987	RDKit
	0.2282	RDKit
Molar Refractivity	119.33980000000001 cm³/mol	RDKit
Ring Count	4	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.4091	RDKit
	0.41	chempirical lib
Exact Mass	496.12485805999995 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

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	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 = 496.90 g/mol. Edit any field — others recompute live.

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