CAS 18829-70-4|(-)-Catechin|α catechin|(-)-trans-3,3′,4′,5,7-Pentahydroxyflavane|(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol|(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihyd...

General Information

Structure

Molecular Formula

C₁₅H₁₄O₆

Molecular Mass

290.26806

Exact Mass

290.07903817

Charge

InChI

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1

InChIKey

PFTAWBLQPZVEMU-HIFRSBDPSA-N

Canonic Smiles

Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O

Isomeric Smiles

c1cc(c(cc1[C@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

9.004574

H Acceptors

H Donor

LogD (pH = 5.5)

1.7949721

LogD (pH = 7.4)

1.784451

Log P

1.795107

Molar Refractivity

73.9997

Polarizability

28.420568

Polar Surface Area

110.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(-)-Catechin(-)-trans-3,3′,4′,5,7-Pentahydroxyflavane(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol(-)-Catechin(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

IUPAC Traditional name

α catechin

IUPAC name

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Names and Identifiers

Registration numbers

PubChem SID

EC Number

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

Storage Temperature

2-8°C

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

MSDS Link

Download link

Product Information

Purity

≥98% (HPLC)

≥98.5% (HPLC)

Biological Source

from green tea

Empirical Formula (Hill Notation)

C15H14O6

Grade

puriss.

Certificate of Analysis

Download link

Pharmacology Properties

Gene Information

human ... BACE1(23621)

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

TRC

C217505

A natural phenol antioxidant plant secondary metabolite.

Molecule Details

References

PubChem Literature

From Data Sources

• Wu, Z., et al.: J. Agric. Food Chem., 59, 10737 (2011)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

IUPAC Traditional name

α catechin

IUPAC name

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Registration numbers

PubChem SID

EC Number

MDL Number

CAS Number

PubChem CID

Properties

Safety Information

Storage Temperature

2-8°C

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

MSDS Link

Download link

Product Information

Purity

≥98% (HPLC)

≥98.5% (HPLC)

Biological Source

from green tea

Empirical Formula (Hill Notation)

C15H14O6

Grade

puriss.

Certificate of Analysis

Download link

Pharmacology Properties

Gene Information

human ... BACE1(23621)

Molecule Details

TRC

C217505

A natural phenol antioxidant plant secondary metabolite.

References

PubChem Literature

From Data Sources

• Wu, Z., et al.: J. Agric. Food Chem., 59, 10737 (2011)

Bioactivity

PubChem BioAssay

Molecule

ID:133158