CAS RN: 133560-91-5
3,3′-azobis(benzeneacetic acid)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS133560-91-5
- Purity/Analytical Methods: >99.0%
133560-91-5 / 2-[3-[[3-(carboxymethyl)phenyl]diazenyl]phenyl]acetic acid
Basic Information
CAS
133560-91-5
Multi CAS
No
Molecular Formula
C16H14N2O4
Molecular Weight
298.290000
Exact Mass
298.095357
SMILES
C1=CC(=CC(=C1)N=NC2=CC=CC(=C2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H14N2O4/c19-15(20)9-11-3-1-5-13(7-11)17-18-14-6-2-4-12(8-14)10-16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKey
WBMIICFYKRWOBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.74
TPSA
99.32
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
2.6
Consensus LogP
2.98
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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)
-2.16
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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