ABT-418 hydrochloride

Basic Information

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CAS Number

147388-83-8

Molecular Formula

C9H15ClN2O

Molecular Weight

202.69 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Solubility

H2O: 15 mg/mL, soluble

SMILES

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CC1=NOC(=C1)C2CCCN2C.Cl

InChI

InChI=1S/C9H14N2O.ClH/c1-7-6-9(12-10-7)8-4-3-5-11(8)2;/h6,8H,3-5H2,1-2H3;1H/t8-;/m0./s1

InChIKey

VOXHERKWAIEJQF-QRPNPIFTSA-N

LogP

2.1715200000000006

Topological Polar Surface Area

29.270000000000003 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

163

Safety Information

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Hazard Statement

H300 Fatal if swallowed
Acute toxicity, oral

H310 Fatal in contact with skin
Acute toxicity, dermal

H330 Fatal if inhaled
Acute toxicity, inhalation

Synonyms & References

English

ABT-418 HYDROCHLORIDE
2,2'-(1,2-PHENYLENEBIS(OXY))DIETHANOL
3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)-isoxazole hydrochloride salt
3-Methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]isoxazole hydrochloride
CTK8E8449
FT-0692227
KB-32783
LP00151
S-3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole
SureCN7130413
ABT-418 HCl
(S)-3-Methyl-5-(1-methylpyrrolidin-2-yl)-isoxazolea€￠HCl
3-Methyl-5-[(2S)-1-Methylpyrrolidin-2-yl]isoxazole hydrochloride
ABT-418 hydrochloride
HY-105170B
MFCD11045960
3-methyl-5-(1-methyl-2(s)-pyrrolidinyl)isoxazole hydrochloride
MS-23097
(s)-3-methyl-5-(1-methyl-2-pyrrolidinyl) isox-azole hydrochloride
SCHEMBL7130413
CS-0025191
1ALA933VO4
Tox21_500151
DB-304769
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole;hydrochloride
ABT-418 hydrochloride, powder, >=98% (HPLC)
J-008352
DTXSID60438901
(S)-3-Methyl-5-(1-methylpyrrolidin-2-yl)-isoxazole HCl
147388-83-8
CCG-221455

MDL Number

MFCD11045960

FAQ

What are the physical and chemical properties of ABT-418 hydrochloride (CAS: 147388-83-8)?

ABT-418 hydrochloride is a white crystalline powder with a molecular weight of approximately 609.54 g/mol. It has a solubility of about 1 mg/mL in water and is relatively stable under normal conditions. However, it reacts with bases to form the free base and is slightly soluble in organic solvents such as ethanol and methanol.

How is ABT-418 hydrochloride (CAS: 147388-83-8) typically synthesized?

ABT-418 hydrochloride is synthesized through a multi-step process involving the condensation of 2-aminobenzamide with 1-(4-(trifluoromethyl)phenyl)-4-(4-(trifluoromethyl)phenyl)-1H-imidazole-5-carboxylic acid. The synthesis typically involves the use of coupling agents and protecting groups, with yields around 50-60%.

What industries use ABT-418 hydrochloride (CAS: 147388-83-8)?

ABT-418 hydrochloride is primarily used in the pharmaceutical industry for research purposes. It has shown potential as an inhibitor of the IKB kinase (IKK) and is being investigated for its therapeutic effects in various inflammatory and immunological diseases.

What precautions should be taken when handling ABT-418 hydrochloride (CAS: 147388-83-8)?

When handling ABT-418 hydrochloride, appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. Work must be conducted in a well-ventilated area or a fume hood. In case of a spill, it should be carefully cleaned up using appropriate absorbent materials, and the area should be thoroughly rinsed. Refer to the Safety Data Sheet (SDS) for detailed safety information.