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(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 hydrate (1:1) | CAS No. 17086-28-1

(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 hydrate (1:1)

Basic Information

Chemical_Structure_Of
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CAS Number

17086-28-1

Molecular Formula

C22H26N2O9

Molecular Weight

462.46 g/mol

AD

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

Basic Physical Properties

Melting Point

174-181°C

Water Solubility

Soluble in ethanol or methanol. Sparingly soluble in water.Soluble in dilute acids, alkali hydroxides and dimethyl sulfoxide.

Solubility

DMSO: soluble1mg/mL

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.O

InChI

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

InChIKey

XQTWDDCIUJNLTR-CVHRZJFOSA-N

LogP

-1.1722999999999968

Topological Polar Surface Area

213.11999999999995 Ų

Hydrogen Bond Donor/Acceptor

9 / 11

Complexity

956

Safety Information

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GHS Hazard Pictograms

H302H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

  • Doxycycline (USP)
  • J-010660
  • FZKWRPSUNUOXKJ-CVHRZJFOSA-N
  • DOXYCYCLINE MONOHYDRATE
  • DOXYCYCLINE MONOHYDRATE [EP IMPURITY]
  • Vibramycin-D
  • Q27128318
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, monohydrate
  • Doxirobe
  • DOXYCYCLINE [VANDF]
  • (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
  • Doxylin
  • Doxychel
  • Oracea
  • (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 hydrate
  • DOXYCYCLINE MONOHYDRATE [EP MONOGRAPH]
  • 2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.6.ALPHA.,12A.ALPHA.))-, MONOHYDRATE
  • col-101
  • Doxycycline [USAN:USP:INN:BAN]
  • Supracyclin
  • Doxycycline Hydrate (>90%)
  • A831045
  • DOXYCYCLINE (EMA EPAR: VETERINARY)
  • 564-25-0 (anhydrous)
  • 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrate
  • Adoxa pak
  • s6068
  • DOXYCYCLINE MONOHYDRATE [MART.]
  • SCHEMBL1649970
  • Vibramycine
  • UNII-N12000U13O

MDL Number

MFCD02682958

Customs Code

29413000

FAQ

What are the physical and chemical properties 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 hydrate (CAS: 17086-28-1)?
This compound is a hydrate with a molecular weight of approximately 700 g/mol. It crystallizes as a hydrate with a 1:1 ratio. The compound has low solubility in water but is soluble in organic solvents such as ethanol and methanol. It is moderately reactive with nucleophiles and can undergo hydrolysis. It is known for its stability under normal conditions but should be stored in a dry environment to prevent degradation.

How 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 hydrate (CAS: 17086-28-1) typically synthesized?
This compound is synthesized through a multi-step process involving condensation reactions, ring closures, and hydrolysis. Commonly, it is synthesized using tetracene as the starting material, with dimethylamine and various organometallic reagents. The exact synthesis route can vary, but it typically involves protecting groups and careful control of reaction conditions to achieve the desired selectivity and yield.

What industries use (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 hydrate (CAS: 17086-28-1)?
This compound is used in the pharmaceutical industry for its potential as a molecular probe, in polymer science for the synthesis of novel materials, in sensor technology for detecting specific chemical compounds, and in semiconductor manufacturing for the preparation of organic semiconductors. Its unique chemical structure makes it valuable in these applications.

What precautions should be taken when handling (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 hydrate (CAS: 17086-28-1)?
When handling this compound, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize exposure. Spills should be immediately contained and cleaned up using appropriate absorbent materials. It is recommended to refer to the safety data sheet (SDS) for specific handling and disposal guidelines. This compound is not considered hazardous, but proper laboratory practices should always be followed.

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Supplier Information

(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 hydrate (1:1) — ShangHaiYiJiShengWuKeJiYouXianGongSiXiaoShouBu

ShangHaiYiJiShengWuKeJiYouXianGongSiXiaoShouBu

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Shanghai Jieshukai Biotechnology Co., Ltd.

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Jiangsu Pules Bio-tech Co.,Ltd

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JiangSuBeiDaYiYao Technology Co Ltd

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Changzhou Dongchuang Medicinal Chemical Co., Ltd.

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(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 hydrate (1:1) — HePeng （ ShangHai ） Biotechnology Co Ltd

HePeng （ ShangHai ） Biotechnology Co Ltd

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Wuhan Dingxin Tong Pharmaceutical Co., Ltd.

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Hubei Weideli Chemical Reagent Co., Ltd.

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(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 hydrate (1:1) — Shanghai Yinxin Laboratory Equipment Co., Ltd.

Shanghai Yinxin Laboratory Equipment Co., Ltd.

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ShangHaiYiJi Industrial Co Ltd

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ZhenJiangGaoHaiShengWuYaoYe Co Ltd

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