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(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) | CAS No. 3963-95-9

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

Basic Information

Chemical_Structure_Of
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CAS Number

3963-95-9

Molecular Formula

C22H23ClN2O8

Molecular Weight

478.89 g/mol

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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

246-255°C

Boiling Point

813.8°C at 760 mmHg

SMILES

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CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl

InChI

InChI=1S/C22H22N2O8.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;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1

InChIKey

VZQARNDJLLWXGL-CCHMMTNSSA-N

LogP

-0.17269999999999885

Topological Polar Surface Area

181.61999999999998 Ų

Hydrogen Bond Donor/Acceptor

7 / 10

Complexity

998

Safety Information

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Hazard Statement

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 in rats, mice (mg/kg): 252, 288 i.p. (Goldenthal)

Synonyms & References

English

  • Metilenbiotic
  • 3963-45-9
  • NS00083967
  • SPECTRUM1501104
  • SCHEMBL127702
  • 4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid--hydrogen chloride (1/1)
  • D00849
  • 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride
  • Methacycline HCl (Physiomycine)
  • NSC356465
  • CHEBI:6806
  • CAS-3963-95-9
  • Metacycline hydrochloride 100 microg/mL in Acetonitrile
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,12aS)-
  • Londomycin
  • Metadomus
  • DTXSID10947932
  • HMS1571A09
  • Doxycycline Impurity B HCl salt
  • METHACYCLINE HYDROCHLORIDE [MI]
  • Metacycline hydrochloride
  • HMS1921D15
  • Methacycline hydrochloride (Physiomycine)
  • Tox21_110542
  • DTXCID3025382
  • (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
  • Optimycin
  • SR-05000001769-2
  • MLS000766829
  • Methacycline (hydrochloride)
  • Tox21_110542_1

MDL Number

MFCD04972012

Customs Code

29413020

FAQ

What is (4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) (CAS: 3963-95-9)?
This compound, with CAS number 3963-95-9, is a complex organic molecule containing a tetracene core. It features multiple hydroxy groups, a dimethylamino substituent, and a hydrochloride salt, making it a potential pharmaceutical intermediate or bioactive agent due to its structural versatility and functional group diversity.

What are the main uses of (4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) (CAS: 3963-95-9)?
The compound is primarily used in pharmaceutical research for developing drugs targeting specific biological pathways. Its tetracene framework and hydroxy groups may also find applications in organic synthesis, materials science, and as a ligand in coordination chemistry, leveraging its structural complexity and reactivity.

Is (4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) (CAS: 3963-95-9) safe?
Safety data for this compound is limited, but as a chemical with hydrochloride and hydroxy groups, it requires standard laboratory precautions. Handling should involve gloves, goggles, and proper ventilation. Always follow safety guidelines for chemical exposure and consult MSDS for specific toxicity information and regulatory compliance.

How should (4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) (CAS: 3963-95-9) be stored?
Store at controlled room temperature (15-25°C), in a dry, airtight container to prevent moisture absorption. Protect from light and avoid exposure to air to maintain stability. Keep away from incompatible substances and ensure proper labeling as per chemical storage safety standards.

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Wuhan Dingxin Tong Pharmaceutical Co., Ltd.

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(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) — Shanghai Titan Shareholding Technology Co., Ltd.

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HuBeiXinGongLi Chemical Co Ltd

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(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) — ShangHaiYiJiShengWuKeJiYouXianGongSiXiaoShouBu

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(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) — HuBeiJiFeiYiYao Chemical Co Ltd

HuBeiJiFeiYiYao Chemical Co Ltd

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(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrochloride (1:1) — MedChemExpress LLC

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Shanghai Bohui Meike Chemical Technology Co., Ltd.

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Hubei De Ao Hua Yan Yiyao Technology Co., Ltd.

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