CAS RN: 1373929-42-0
(E)-4,4′-(diazene-1,2-diyl)bis(2-methylbenzoic acid)
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.20260105 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINE914199
1373929-42-0 / 4-[(4-carboxy-3-methylphenyl)diazenyl]-2-methylbenzoic acid
Basic Information
CAS
1373929-42-0
Multi CAS
No
Molecular Formula
C16H14N2O4
Molecular Weight
298.290000
Exact Mass
298.095357
SMILES
CC1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)C(=O)O)C)C(=O)O
InChI
InChI=1S/C16H14N2O4/c1-9-7-11(3-5-13(9)15(19)20)17-18-12-4-6-14(16(21)22)10(2)8-12/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKey
UBTNPKFFJAIDOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.45
TPSA
99.32
LogP / Solubility
WLOGP
4.12
MLOGP
3.63
XLogP3
3.5
Consensus LogP
3.75
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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)
-1.62
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
Customers Also Viewed
-
-
-
2,4,5-TRIMETHYLANILINE
- CAS RN: 137-17-7
- Product Code: starshine_CAS137-17-7
- Purity/Analytical method: >99.0%
-
-
-
SODIUM-N-METHYL-N-OLEYL TAURATE
- CAS RN: 137-20-2
- Product Code: starshine_CAS137-20-2
- Purity/Analytical method: >99.0%
