Molecular Details
DICL_CP_0309708
- 4-(2-methylpropyl)benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309708
PubChem CID
Molecular Formula
C11H14O2 Molecular Weight
178.231 g/mol
Synonyms/Alias
[4-Isobutylbenzoic acid; 38861-88-0; 4-(2-methylpropyl)benzoic acid; Benzoic acid; 4-(2-methylpropyl)-; BENZOIC ACID; p-ISOBUTYL-; p-isobutylbenzoic acid; CHEMBL4083814; MFCD00191658; 599E5B23F1; NSC-...
InChI Key
VUBBCFWWSKOHTH-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
IUPAC Name
4-(2-methylpropyl)benzoic acid
CAS Number
190605-03-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
13 13 0 0 0 0 0 0 0 0999 V2000
-4.9848 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 1...
Experimental Data
Activity Data
Target Ion Channel
Acid-sensing ion channel 1a
Uniprot Accession Number
Function
Negative Allosteric Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
96% inhibition at 3mM
Experimental Conditions
pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
3
logP
2.5833
Complexity
51.9433
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1