5,6,7-Trimethoxycoumarin

CAT: 0804-HY-137933Size: 1 EachDry Ice: NoHazardous: No

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Description

5,6,7-Trimethoxycoumarin is a coumarin that can be isolated from Artemisia apiacea[1].

CAS Number

55085-47-7

UNSPSC

12352005

Hazard Statement

H302-H315-H319-H335

Target

Drug Derivative

Type

Natural Products

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/5-6-7-trimethoxycoumarin.html

Solubility

10 mM in DMSO

Smiles

O=C1C=CC2=C(OC)C(OC)=C(OC)C=C2O1

Molecular Formula

C12H12O5

Molecular Weight

236.22

Precautions

P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

References & Citations

[1]Lee SJ, et al. Artemisterol, a new steryl ester from the whole plant of Artemisia apiacea. J Asian Nat Prod Res. 2008 Mar-Apr;10 (3-4) :313-6.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

5,6,7-Trimethoxycoumarin

5,6,7-trimethoxycoumarin is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as a metabolite and an antibacterial agent. It is a member of coumarins and an aromatic ether. It is functionally related to a coumarin.

CAS Number	55085-47-7
PubChem CID	148724
IUPAC Name	5,6,7-trimethoxychromen-2-one
Molecular Formula	C12H12O5
Molecular Weight	236.22
XLogP	1.8
Topological Polar Surface Area	54
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	314

SMILES

COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC

InChI

InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3

InChIKey

FOBNRKTURPWTQX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55085-47-7

CID: 148724

Formula: C12H12O5

MW: 236.22

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	236.22
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	236.06847348
Monoisotopic Mass	236.06847348
Topological Polar Surface Area	54 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
FCA08547-01	5,6,7-Trimethoxycoumarin
MBS5787975	5-Hydroxy-6,7,8-trimethoxyCoumarin
FT65839-01	6,7,8-Trimethoxycoumarin
KCA79665-01	5,7,8-Trimethoxycoumarin
sc-319101	5,5,6,6,7,7,7-Heptafluoroheptan-1-ol
B683896	1-Bromoheptane-5,5,6,6,7,7,7-d7
H998461	Heptanoic-5,5,6,6,7,7,7-d7 Acid
H281197	n-Heptyl-5,5,6,6,7,7,7-d7 Alcohol
TRC-A579515-100MG	4,4,5,5,6,6,7,7,7-Nonafluoroheptanoic Acid
sc-226809	4,4,5,5,6,6,7,7,7-Nonafluoroheptyl iodide

5,6,7-Trimethoxycoumarin

Chemical Information

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