3,6-Bis(hydroxymethyl)durene

Inquiry

Molecular Formula:

C12H18 O2

Molecular Weight:

194.27

CAS Number:

7522-62-5

Catalog Number:

7522-62-5

Product Information

Molecular Formula:

C12H18 O2

Molecular Weight:

194.27

Description

3,6-Bis(hydroxymethyl)durene is a well-known biopharmaceutical intermediate that is widely used in drug discovery for cancer, cardiovascular diseases, and neurodegenerative diseases.

Synonyms

1,4-Bis(hydroxymethyl)-2,3,5,6-tetramethylbenzene||||2,3,5,6-Tetramethyl-p-xylene-α,α'-diol

IUPAC Name

[4-(hydroxymethyl)-2,3,5,6-tetramethylphenyl]methanol

Canonical SMILES

CC1=C(C(=C(C(=C1CO)C)C)CO)C

InChI

InChI=1S/C12H18O2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h13-14H,5-6H2,1-4H3

InChI Key

KDJOOHBQJRVMIX-UHFFFAOYSA-N

Melting Point

246-248 °C(lit.)

Purity

>99.0%(GC)

Appearance

White to Light yellow to Light orange powder to crystal

Computed Properties

XLogP3

1.6

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

194.130679813 g/mol

Monoisotopic Mass

194.130679813 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

145

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass

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Molecular Weight *

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

Calculate

3,6-Bis(hydroxymethyl)durene

Product Information

Computed Properties

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