(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 hydrochloride (1:1)

Basic Information

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CAS Number

10592-13-9

Molecular Formula

C22H25ClN2O8

Molecular Weight

480.9 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

219-225°C

Boiling Point

762.6°C at 760 mmHg

Density

1.63

Water Solubility

Soluble in water.

Flash Point

87℃

Solubility

H2O: 50 mg/mL, clear, yellow-green

SMILES

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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.Cl

InChI

InChI=1S/C22H24N2O8.ClH/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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1

InChIKey

RUYHIJHUVHIMIR-CVHRZJFOSA-N

LogP

0.07419999999999993

Topological Polar Surface Area

181.61999999999998 Å²

Hydrogen Bond Donor/Acceptor

7 / 10

Complexity

956

Safety Information

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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

Synonyms & References

English

6-Desoxy-5-hydroxytetracycline hydrochloride
LP00405
Doxycycline hyclate
CHEMBL1256723
CHEBI:652992
NSC-633557
KS-5254
Pharmakon1600-01500266
CCG-38949
SR-01000075844
SCHEMBL40834
DTXCID9025405
NCGC00161602-06
MFCD03427564
Tox21_110566
BD166411
J-000264
EINECS 234-198-7
alpha-6-Deoxy-5-hydroxytetracycline hydrochloride
Doxy-II
NSC 756751
Doxycycline HCl
SR-01000075844-8
24390-14-5
HMS1920I20
Doxycycline Hydrochloride [JAN]
Tox21_500405
(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 hydrochloride
Liomycin
Idocyklin
Tox21_110566_1

MDL Number

MFCD03427564

Customs Code

29413000

FAQ

What is (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 hydrochloride (1:1) (CAS: 10592-13-9)?

This compound is a tetracene derivative with the molecular formula C21H25ClN2O7. It features multiple hydroxyl groups, a dimethylamino substituent, and a hydrochloride salt form, making it highly water-soluble. Its complex stereochemistry (4S,4aR,5S,5aR,6R,12aS) and structural elements, such as the 1,11-dioxo ring system, contribute to its chemical stability and reactivity in various applications.

What are the main uses of (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 hydrochloride (1:1) (CAS: 10592-13-9)?

This compound is primarily used in pharmaceutical research as an intermediate for drug development, particularly in targeting metabolic pathways. It also finds applications in organic synthesis and as a precursor for bioactive molecules. Its unique structure makes it relevant in studies related to enzyme inhibition and medicinal chemistry.

Is (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 hydrochloride (1:1) (CAS: 10592-13-9) safe?

Safety of this compound depends on exposure conditions. It should be handled with appropriate protective equipment to avoid skin contact, inhalation, or eye exposure. While no specific toxicity data is provided, standard safety protocols for chemical handling apply. Always follow OSHA guidelines and consult safety data sheets for proper risk assessment.

How should (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 hydrochloride (1:1) (CAS: 10592-13-9) be stored?

Store this compound in a cool, dry place away from light, ideally at 2-8°C. Use airtight containers to prevent moisture absorption due to its hydrochloride salt form. Ensure it is kept in a chemically inert environment to maintain stability. Avoid exposure to humidity and direct sunlight to preserve its structural integrity and potency.