(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1)

Basic Information

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CAS Number

1075240-43-5

Molecular Formula

C36H48N4O10S

Molecular Weight

728.87 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

Basic Physical Properties

SMILES

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Cc1ccc(cc1)S(=O)(=O)O.CC(C)(C)CNCc1cc(c2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)N(C)C

InChI

InChI=1S/C29H40N4O7.C7H8O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1

InChIKey

SETFNHZTVGTBHC-XGLFQKEBSA-N

LogP

2.564020000000003

Topological Polar Surface Area

231.03 Å²

Hydrogen Bond Donor/Acceptor

8 / 14

Complexity

1350

Synonyms & References

English

Omadacycline (tosylate)
Amadacycline tosylate
PTK 0796 tosylate
PTK-0796 tosylate
Omadacycline tosylate
Omadacycline tosylate [USAN]
PTK 0796
5658Y89YCD
Omadacycline tosylate (USAN)
Amadacyclin tosylate
Omadacycline tosilate
Nuzyra (TN)
Omadacycline p-Toluenesulfonate
s8
s8871
B3262
D09940
Q27261373
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
4-methylbenzenesulfonate (1:1)

MDL Number

MFCD28167752

FAQ

What are the physical and chemical properties of (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5)?

This compound is a crystalline solid with a high molecular weight and low solubility in water. It is reactive towards nucleophiles and can form complexes with various metal ions. It has good stability under neutral to slightly acidic conditions but should be handled with care in basic environments. Its reactivity and solubility properties make it useful in organic synthesis and catalysis.

How is (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5) typically synthesized?

The compound is synthesized via multistep reactions involving condensation, amidation, and sulfonate esterification. Commonly used catalysts include metal complexes and organic bases. The yield and selectivity are high, typically over 90%, and the process involves careful control of reaction conditions to achieve optimal results.

What industries use (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5)?

This compound finds applications in pharmaceuticals, particularly in the development of new drug candidates, and in organic synthesis for the preparation of functionalized tetracene derivatives. It is also used in the fabrication of organic semiconductors and in the development of advanced sensors due to its unique electronic properties.

What precautions should be taken when handling (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5)?

When handling this compound, it is essential to use appropriate personal protective equipment (PPE), including gloves, goggles, and lab coats. Work should be carried out in a well-ventilated fume hood to avoid inhalation of volatile components. Spills should be cleaned up with caution, using appropriate absorbents, and disposing of waste according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions and emergency procedures.

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(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) | CAS No. 1075240-43-5

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5)?

How is (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5) typically synthesized?

What industries use (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5)?

What precautions should be taken when handling (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide 4-methylbenzenesulfonate (1:1) (CAS: 1075240-43-5)?

Related Compounds

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Supplier Information

Shenxiang Medicine Technology Co., Ltd., Suzhou

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Taizhou Kede Chemical Industry Co., Ltd.

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WuHanDongKangYuan Technology Co Ltd

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Chongqing Aobang Pharmaceutical Co., Ltd.

ShangHaiChuangSai Technology Co Ltd

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