CAS RN: 2366239-13-4
Benzoic acid, 4-amino-3,5-bis(1-methylethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250928 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB887170
2366239-13-4 / 4-amino-3,5-di(propan-2-yl)benzoic acid
Basic Information
CAS
2366239-13-4
Multi CAS
No
Molecular Formula
C13H19NO2
Molecular Weight
221.290000
Exact Mass
221.141579
SMILES
CC(C)C1=CC(=CC(=C1N)C(C)C)C(=O)O
InChI
InChI=1S/C13H19NO2/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8H,14H2,1-4H3,(H,15,16)
InChIKey
JNQKPABTMFSVRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.99
TPSA
63.32
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3
Consensus LogP
3.01
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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