![CAS 1417825-76-3 5-[2-(4-hydroxyphenyl) diazene]-1,3-phthalic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1417825-76-3.gif)
CAS RN: 1417825-76-3
5-[2-(4-hydroxyphenyl) diazene]-1,3-phthalic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1417825-76-3
- Purity/Analytical Methods: >99.0%
1417825-76-3 / 5-[(4-hydroxyphenyl)diazenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1417825-76-3
Multi CAS
No
Molecular Formula
C14H10N2O5
Molecular Weight
286.240000
Exact Mass
286.058971
SMILES
C1=CC(=CC=C1N=NC2=CC(=CC(=C2)C(=O)O)C(=O)O)O
InChI
InChI=1S/C14H10N2O5/c17-12-3-1-10(2-4-12)15-16-11-6-8(13(18)19)5-9(7-11)14(20)21/h1-7,17H,(H,18,19)(H,20,21)
InChIKey
SIDSWTSASPIKMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
72.64
TPSA
119.55
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
2.4
Consensus LogP
2.81
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.19
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
Yes
Synthetic Accessibility
2.5
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