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Protocatechuic Acid

CAT: 0203-08521-24Size: 5 gDry Ice: NoHazardous: No
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CAT#:0203-08521-24Size:5 g
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CAS Number
99-50-3
Purity
≧ 97.0% (T)
Storage Conditions
Room Temperature

Chemical Information

Protocatechuic Acid

3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antineoplastic agent, a plant metabolite, a human xenobiotic metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is a dihydroxybenzoic acid and a member of catechols. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.

CAS Number99-50-3
PubChem CID72
IUPAC Name3,4-dihydroxybenzoic acid
Molecular FormulaC7H6O4
Molecular Weight154.12
XLogP1.1
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity157
SMILES
C1=CC(=C(C=C1C(=O)O)O)O
InChI
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey
YQUVCSBJEUQKSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Protocatechuic Acid
CAS: 99-50-3
CID: 72
Formula: C7H6O4
MW: 154.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.12
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass154.02660867
Monoisotopic Mass154.02660867
Topological Polar Surface Area77.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity157
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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