CAS 17241-59-7|2-hydroxymethylanthraquinone|2-Hydroxymethyl-9,10-anthracenedione|2-(HYDROXYMETHYL)-ANTHRAQUINONE|2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione|2-(hydroxymethyl)anthraquinone|2-...

General Information

Structure

Molecular Formula

C₁₅H₁₀O₃

Molecular Mass

238.2381

Exact Mass

238.06299418

Charge

InChI

InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2

InChIKey

JYKHAJGLEVKEAA-UHFFFAOYSA-N

Canonic Smiles

OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

Isomeric Smiles

OCc1ccc2C(=O)c3ccccc3C(=O)c2c1

Calculated Properties

JChem

LogD (pH = 7.4)

2.15

LogD (pH = 5.5)

2.15

Log P

2.15

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

14.72

Polar Surface Area

54.37

Polarizability

24.77

Molar Refractivity

67.97

LOG S

-3.95

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-hydroxymethylanthraquinone 2-(hydroxymethyl)anthraquinone

Synonyms

2-Hydroxymethyl-9,10-anthracenedione2-(HYDROXYMETHYL)-ANTHRAQUINONE2-羟甲基-9,10-蒽二酮2-(羟甲基)蒽醌2-(Hydroxymethyl)anthraquinone2-(hydroxymethyl)-9,10-anthraquinone2-HydroxymethylanthraquinoneAnthraquinone-2-methanol2-(hydroxymethyl)anthraquinone

IUPAC name

2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

Names and Identifiers

Registration numbers

CAS Number

17241-59-7

EC Number

241-274-3

PubChem CID

87014

PubChem SID

1620906612485357617487146