Isovanillic acid

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Description

Isovanillic acidis is a natural product isolated from Senecio scandens and shows distinct anti -inflammatory activities.

CAS Number

645-08-9

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

168.15

Molecular Formula

C8H8O4

Notes

Research use only, not for human use.

Receptor

Others

Chemical Information

Isovanillic Acid

3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.

CAS Number	645-08-9
PubChem CID	12575
IUPAC Name	3-hydroxy-4-methoxybenzoic acid
Molecular Formula	C8H8O4
Molecular Weight	168.15
XLogP	1.4
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	168

SMILES

COC1=C(C=C(C=C1)C(=O)O)O

InChI

InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)

InChIKey

LBKFGYZQBSGRHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 645-08-9

CID: 12575

Formula: C8H8O4

MW: 168.15

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	168.15
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	168.04225873
Monoisotopic Mass	168.04225873
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	168
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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GTR19157990-01	Isovanillic acid
HY-N6864R-01	Isovanillic acid (Standard)
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Isovanillic acid

Chemical Information

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