7-hydroxy-8-((isopropylamino)methyl)-4-methyl-2H-chromen-2-one hydrochloride|7-hydroxy-4-methyl-8-{[(propan-2-yl)amino]methyl}-2H-chromen-2-one hydrochloride|7-hydroxy-8-[(isopropylamino)methyl]-4-m...

General Information

Structure

Molecular Formula

C₁₄H₁₈ClNO₃

Molecular Mass

283.75062

Exact Mass

283.09752112

Charge

InChI

InChI=1S/C14H17NO3.ClH/c1-8(2)15-7-11-12(16)5-4-10-9(3)6-13(17)18-14(10)11;/h4-6,8,15-16H,7H2,1-3H3;1H

InChIKey

WGUVAXVTOHUZIR-UHFFFAOYSA-N

Canonic Smiles

CC(NCc1c(O)ccc2c1oc(=O)cc2C)C.Cl

Isomeric Smiles

c12c(CNC(C)C)c(ccc1c(cc(=O)o2)C)O.Cl

Calculated Properties

JChem

Acid pKa

6.407021

H Acceptors

H Donor

LogD (pH = 5.5)

0.058208045

LogD (pH = 7.4)

0.9480847

Log P

0.97752833

Molar Refractivity

70.2269

Polarizability

27.02947

Polar Surface Area

58.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-hydroxy-8-((isopropylamino)methyl)-4-methyl-2H-chromen-2-one hydrochloride

IUPAC name

7-hydroxy-4-methyl-8-{[(propan-2-yl)amino]methyl}-2H-chromen-2-one hydrochloride

IUPAC Traditional name

7-hydroxy-8-[(isopropylamino)methyl]-4-methylchromen-2-one hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162214450

PubChem CID

51051826

Registration numbers

Properties

Product Information

Salt Data

HCl

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120097