Onalespib | CAS No. 912999-49-6

Onalespib

Basic Information

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CAS Number

912999-49-6

Molecular Formula

C24H31N3O3

Molecular Weight

409.53 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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Density

1.237

SMILES

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CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C

InChI

InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

InChIKey

IFRGXKKQHBVPCQ-UHFFFAOYSA-N

LogP

3.124600000000001

Topological Polar Surface Area

67.25 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

592

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

Synonyms & References

English

4-({5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindol-2-yl}carbonyl)-6-(propan-2-yl)benzene-1,3-diol
(2,4-dihydroxy-5-isopropylphenyl)(5-((4-Methylpiperazin-1-yl)Methyl)isoindolin-2-yl)Methanone
AT13387
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
4-({5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindol-2-yl}carbonyl)-6-(propan-2-yl)b...
AT-13387
Onalespib
AT 13387
Onalespib (AT13387)
Q7Y33N57ZZ
(2,4-Dihydroxy-5-isopropylphenyl)-(5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl)methanone
C24H31N3O3
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dih
1H-Isoindole, 2-[2,4-dihydroxy-5-(1-methylethyl)benzoyl]-2,3-dihydro-5-[(4-methyl-1-piperazinyl)methyl]- (9CI)
[1,3-Dihydro-5-[(4-methyl-1-piperazinyl)methyl]-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone (ACI)
(2,4-Dihydroxy-5-isopropylphenyl)[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
AT 13387X
ATI 3387
Methanone, (1,3-dihydro-5-((4-methyl-1-piperazinyl)methyl)-2H-isoindol-2-yl)(2,4-dihydroxy-5-(1-methylethyl)phenyl)-
BDBM50005782
CHEBI:140592
onalespibum
ONALESPIB [INN]
ONALESPIB [WHO-DD]
912999-49-6
(2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(4-methyl-piperazin-1-ylmethyl)-1,3-dihydro-isoindol-2-yl]methanone
(2,4-dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone, L-lactic acid salt
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol
CS-0969

MDL Number

MFCD18633198

FAQ

What are the physical and chemical properties of Onalespib (CAS: 912999-49-6)?

Onalespib is a small molecule with a molecular weight of approximately 309.15 g/mol. It is poorly water-soluble and exhibits poor solubility in common organic solvents. Onalespib is a crystalline solid under normal conditions. Its stability is influenced by acidic and basic conditions, and it is reactive towards nucleophiles. It is not typically flammable but requires careful handling due to its reactivity.

How is Onalespib (CAS: 912999-49-6) typically synthesized?

Onalespib is synthesized through a multi-step process involving coupling reactions, alkylation, and reduction steps. The synthesis requires the use of various catalysts and reagents such as triphenylphosphine and sodium hydride. The overall yield is moderate, and the reaction conditions must be strictly controlled to achieve high selectivity and purity.

What industries use Onalespib (CAS: 912999-49-6)?

Onalespib is primarily used in the pharmaceutical industry for research purposes, particularly in the development of targeted cancer therapies. It is also of interest in academic and research institutions for exploring its potential in various biological assays and drug discovery programs.

What precautions should be taken when handling Onalespib (CAS: 912999-49-6)?

When handling Onalespib, proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat must be worn. It is recommended to use a fume hood during any manipulations to minimize exposure. Spills should be handled with appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage instructions.