Isovanillic acid

CAT: 0013-GTR19169538-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19169538-02Size:25 mg

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Description

Isovanillic acid (3-Hydroxy-4-methoxybenzoic acid) is a benzoic acid derivative isolated from Senecio scandens. It exhibits notable anti-inflammatory activity and is utilized in pharmacological research, including in vitro studies investigating its mechanisms of action.

CAS Number

645-08-9

Product Name Alternative

Inhibitor, inhibit, Isovanillic acid, 3-Hydroxy-4-methoxybenzoic acid

Field of Research

Protein Biochemistry

Purity

95.00% (May vary between batches)

Solubility

DMSO:33 mg/mL (196.25 mM)

Smiles

C (O) (=O) C1=CC (O) =C (OC) C=C1

Molecular Formula

C8H8O4

Molecular Weight

168.15

Storage Conditions

-20°C

Notes

For research use only.

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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