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P-Anisic acid-13C6

CAT: 0804-HY-N1394S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N1394S-01Size:5 mg
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Description
P-Anisic acid-13C6 is the 13C-labeled p-Anisic acid. p-Anisic acid (4-Methoxybenzoic acid) is one of the isomers of anisic acid, with anti-bacterial and antiseptic properties[1].
CAS Number
1173022-97-3
Product Name Alternative
4-Methoxybenzoic acid-13C6; Draconic acid-13C6
UNSPSC
12352005
Hazard Statement
H302-H319
Target
Bacterial; Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Metabolic Enzyme/Protease; Others
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/p-anisic-acid-13c6.html
Solubility
10 mM in DMSO
Smiles
OC([13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)OC)=O
Molecular Formula
C2 13C6H8O3
Molecular Weight
158.10
Precautions
P264-P270-P280-P305+P351+P338-P330-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]DeWeerd K, et al. Metabolism of the 18O-methoxy substituent of 3-methoxybenzoic acid and other unlabeled methoxybenzoic acids by anaerobic bacteria. Appl Environ Microbiol. 1988 May;54 (5) :1237-42.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Methoxybenzoic acid-[13C6]
CAS Number1173022-97-3
PubChem CID71309376
IUPAC Name4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
Molecular FormulaC8H8O3
Molecular Weight158.10
XLogP2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
CO[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C(=O)O
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey
ZEYHEAKUIGZSGI-WBJZHHNVSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxybenzoic acid-[13C6]
CAS: 1173022-97-3
CID: 71309376
Formula: C8H8O3
MW: 158.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.10
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass158.06747313
Monoisotopic Mass158.06747313
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
Isotope Atom Count6
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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