8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone

Basic Information

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CAS Number

1201438-56-3

Molecular Formula

C22H17ClN6O

Molecular Weight

416.87 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

757.8±60.0°C at 760 mmHg

Solubility

Insuluble (3.1E-4 g/L) (25 ºC),

SMILES

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C[C@@H](c1cc2cccc(c2c(=O)n1c3ccccc3)Cl)Nc4c5c([nH]cn5)ncn4

InChI

InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

InChIKey

SJVQHLPISAIATJ-ZDUSSCGKSA-N

LogP

4.483500000000002

Topological Polar Surface Area

88.49 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

668

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

IPI-145
(S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one
IPI-145 INK197
DUVELISIB (IPI-145)
IPI 145
IPI-145 (INK-1197)
8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone
Duvelisib
Duvelisib (IPI-145, INK1197)
1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-
8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone Duvelisib (IPI-145, INK1197)
IPI-145 (INK1197)
(S)-3-(1-(9H-purin-6-ylamino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one
8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
INK1197
INK-1197
IP145
IP-145
IPI145
610V23S0JI
Copiktra
Duvelisib [USAN:INN]
1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-
Copiktra (TN)
AK
(S)-3-(1-((7H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one

MDL Number

MFCD15144635

FAQ

What are the physical and chemical properties of 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone (CAS: 1201438-56-3)?

8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone is a solid with a crystalline form. The molecular weight is approximately 510.71 g/mol. It is slightly soluble in ethanol and acetone, but insoluble in water. The compound is stable under normal conditions but reacts with strong bases. Given its chemical reactivity, it is important to handle in a fume hood.

How is 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone (CAS: 1201438-56-3) typically synthesized?

8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone is synthesized by the reaction of 2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone with thionyl chloride in the presence of a catalyst. The synthesis typically yields a high purity product with good selectivity and yield. Detailed procedures can be found in literature sources.

What industries use 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone (CAS: 1201438-56-3)?

This compound is primarily used in the pharmaceutical industry for its potential as an active pharmaceutical ingredient. It may also find applications in the development of new drug candidates. Additionally, it could be used in research related to organic chemistry and medicinal chemistry.

What precautions should be taken when handling 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone (CAS: 1201438-56-3)?

When handling 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone, it is crucial to use personal protective equipment (PPE) such as gloves and goggles. The compound should be stored in a cool, dry place and handled in a fume hood. In case of a spill, use appropriate spill cleanup procedures and refer to the Safety Data Sheet (SDS) for detailed guidance.