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Vanilpyruvic acid 25mg

CAT: 0628-A20498-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20498-25Size:25 mg
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CAS Number
1081-71-6

Chemical Information

Vanilpyruvic acid

Vanilpyruvic acid is a 2-oxo monocarboxylic acid that is 3,4-dihydroxyphenylpyruvic acid in which the hydroxy group at position 3 is substituted by a methoxy group. It has a role as a human urinary metabolite. It is a monomethoxybenzene, a member of phenols and a 2-oxo monocarboxylic acid. It is functionally related to a 3,4-dihydroxyphenylpyruvic acid. It is a conjugate acid of a vanilpyruvate.

CAS Number1081-71-6
PubChem CID14124
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid
Molecular FormulaC10H10O5
Molecular Weight210.18
XLogP0.9
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity250
SMILES
COC1=C(C=CC(=C1)CC(=O)C(=O)O)O
InChI
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)
InChIKey
YGQHQTMRZPHIBB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanilpyruvic acid
CAS: 1081-71-6
CID: 14124
Formula: C10H10O5
MW: 210.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.18
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass210.05282342
Monoisotopic Mass210.05282342
Topological Polar Surface Area83.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity250
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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