CAS RN: 195189-45-8
3,5-Bis(4-aminophenoxy)benzoic Acid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTB2081
- Purity/Analytical Methods: >96.0%(HPLC)
195189-45-8 / 3,5-bis(4-aminophenoxy)benzoic acid
Basic Information
CAS
195189-45-8
Multi CAS
No
Molecular Formula
C19H16N2O4
Molecular Weight
336.300000
Exact Mass
336.111007
SMILES
C1=CC(=CC=C1N)OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)N
InChI
InChI=1S/C19H16N2O4/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23)
InChIKey
KPKOSOUTWDOOIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
95.26
TPSA
107.8
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
3.1
Consensus LogP
3.63
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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