(4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide - ethanol hydrochloride hydrate (2:1:2:1)

Basic Information

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CAS Number

24390-14-5

Molecular Formula

C46H58Cl2N4O18

Molecular Weight

1025.89 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

212-219°C

Boiling Point

685.2°C at 760 mmHg

Water Solubility

Soluble in water to 50mg/ml. May require warming.Soluble in water, methanol. Sparingly soluble in ethanol. Insoluble in chloroform and ether.

Flash Point

368.2 °C

Solubility

H2O: soluble50mg/mL

Specific Rotation

-100° - -107° (c=1, 0.01N methanolic HCl)

SMILES

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CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl.Cl

InChI

InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(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;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1

InChIKey

HALQELOKLVRWRI-VDBOFHIQSA-N

LogP

-0.6776999999999889

Topological Polar Surface Area

414.96999999999997 Å²

Hydrogen Bond Donor/Acceptor

17 / 22

Complexity

958

Safety Information

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GHS Hazard Pictograms

H302

H315

H319

H335

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Toxicity

LD50 i.p. in rats: 262 mg/kg (Goldenthal)

Synonyms & References

English

Zadorin
s4163
bis((4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride
Doxycycline hyclate
DOXYCYCLINE HYCLATE [EP IMPURITY]
D02129
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, compound with ethyl alcohol (2:1), monohydrate
AKOS025402170
WC 2031
Acticlate
BD166236
DOXY 200
Doryx Mpc
DOXYCYCLINE HYCLATE [USP MONOGRAPH]
Vibraveineuse
SW219440-2
Unacil
Doxy 100
Clinofug
MFCD07357237
DOXYLAR
Doxy-Lemmon
SW219440-1
Doxteric
DOXYCYCLINE HYDROCHLORIDE HYDRATE [JAN]
Azudoxat
Doxycycline hydrochloride hydrate
Doxycyclini hyclas
Dentista
Q27116248
Vibravenos