Metabolite Tropic acid

Name
Tropic acid
Description
Not Available
Structure
3D
Similar Structures
Synonyms
(±)-2-PHENYL-3-HYDROXYPROPIONIC ACID / (±)-3-HYDROXY-2-PHENYLPROPIONIC ACID / (±)-TROPIC ACID / (2RS)-3-HYDROXY-2-PHENYLPROPANOIC ACID / 2-PHENYL-3-HYDROXYPROPANOIC ACID / 2-PHENYL-3-HYDROXYPROPIONIC ACID / 2-PHENYLHYDRACRYLIC ACID / 3-HYDROXY-2-PHENYLPROPIONIC ACID / BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)- / BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (±)- / DL-TROPIC ACID / TROPIC ACID, (±)-
External IDs
NSC-20990
UNII
9RM4U80765
CAS number
552-63-6
Weight
Average: 166.176
Monoisotopic: 166.062994182
Chemical Formula
C9H10O3
InChI Key
JACRWUWPXAESPB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
IUPAC Name
3-hydroxy-2-phenylpropanoic acid
SMILES
OCC(C(O)=O)C1=CC=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0062590
KEGG Compound
C01456
ChemSpider
10274
ChEBI
30765
Wikipedia
Tropic_acid
Predicted Properties
PropertyValueSource
logP0.87Chemaxon
pKa (Strongest Acidic)4.32Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity43.71 m3·mol-1Chemaxon
Polarizability16.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon