(6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate

Basic Information

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CAS Number

1187020-80-9

Molecular Formula

C31H36FN3O4S

Molecular Weight

565.71 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 Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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Cc1ccc(cc1)S(=O)(=O)O.Fc1ccc(cc1)C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C

InChI

InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1

InChIKey

LHAPOGAFBLSJJQ-GUTACTQSSA-N

LogP

5.158220000000005

Topological Polar Surface Area

81.15999999999998 Å²

Hydrogen Bond Donor/Acceptor

1 / 7

Complexity

799

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

lumateperone (Tosylate)
ITI-007
ITI 007
Lumateperone(ITI-007)
lumateperone Tosylate
JIE88N006O
Lumateperone tosylate (USAN)
Lumateperone tosylate [USAN]
ITI007
Caplyta (TN)
D11170
Q27281520
Lumateperone tosylate
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo [7.6.1.05,16.010,15] hexadeca-5,7,9(16)-trien-12-yl] butan-1-one
4-methylbenzenesulfonic acid (1:1)

MDL Number

MFCD29922434

FAQ

What is (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9)?

It is a complex organic compound with a unique chemical structure, consisting of a pyrido-pyrrolo-quinoxaline nucleus with substituents including a fluorophenyl and an oxobutyl group. This compound exhibits specific physicochemical properties and is used in pharmaceutical research and development.

What are the main uses of (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9)?

This compound is primarily used in drug discovery and development for potential therapeutic applications. It is also used in various chemical synthesis routes and as an intermediate in the pharmaceutical industry.

Is (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9) safe?

The safety of this compound depends on the specific context of use. It should be handled with caution and appropriate safety measures, including proper ventilation and personal protective equipment. Storage and disposal should follow standard chemical safety guidelines.

How should (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9) be stored?

This compound should be stored in a cool, dry place away from direct sunlight and sources of heat. It is recommended to store it in a tightly sealed container to prevent degradation. Handling should be done in a well-ventilated area and with appropriate personal protective equipment to ensure safety.

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1,3-Dibromo-2,4-dichloro-5-fluorobenzene structure

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(6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate | CAS No. 1187020-80-9

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

Safety Information

Hazard Statement

Synonyms & References

English

MDL Number

FAQ

What is (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9)?

What are the main uses of (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9)?

Is (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9) safe?

How should (6bR,10aS)-8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium 4-methylbenzenesulfonate (CAS: 1187020-80-9) be stored?

Related Compounds

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