CAS 90-24-4|brevifolin|1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one|1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one|2'-Hydroxy-4',6'-dimethoxyacetophenone|2′-Hydroxy-4′,6′-dimethoxyacetophenone|2'-羟...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₄

Molecular Mass

196.19988

Exact Mass

196.07355886

Charge

InChI

InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

InChIKey

FBUBVLUPUDBFME-UHFFFAOYSA-N

Canonic Smiles

COc1cc(OC)cc(c1C(=O)C)O

Isomeric Smiles

O=C(c1c(cc(cc1O)OC)OC)C

Calculated Properties

JChem

Acid pKa

9.130254

H Acceptors

H Donor

LogD (pH = 5.5)

1.5618845

LogD (pH = 7.4)

1.554042

Log P

1.5619855

Molar Refractivity

51.3681

Polarizability

19.740568

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

brevifolin xanthoxylin

IUPAC name

1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one

Synonyms

1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one2'-Hydroxy-4',6'-dimethoxyacetophenone2′-Hydroxy-4′,6′-dimethoxyacetophenone2'-羟基-4',6'-二甲氧基苯乙酮Xanthoxylin2-Hydroxy-4,6-dimethoxyacetophenone4',6'-Dimethoxy-2'-hydroxyacetophenone2'-Hydroxy-4',6'-dimethoxyacetophenoneBrevifolin

Names and Identifiers

Registration numbers

CAS Number

Merck Index

MDL Number

EC Number

Beilstein Number