CAS RN: 1414350-37-0
TpPa-1
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250731 | 25mg / 100mg / 500mg | Confirm by inquiry | Shanghai | 15 business days | Inquiry |
- Product code: starshine_CAS1414350-37-0
- Purity/Analytical Methods: >99.0%
1414350-37-0 / benzene-1,4-diamine;2,4,6-trihydroxybenzene-1,3,5-tricarbaldehyde
Basic Information
CAS
1414350-37-0
Multi CAS
No
Molecular Formula
C15H14N2O6
Molecular Weight
318.280000
Exact Mass
318.085186
SMILES
C1=CC(=CC=C1N)N.C(=O)C1=C(C(=C(C(=C1O)C=O)O)C=O)O
InChI
InChI=1S/C9H6O6.C6H8N2/c10-1-4-7(13)5(2-11)9(15)6(3-12)8(4)14;7-5-1-2-6(8)4-3-5/h1-3,13-15H;1-4H,7-8H2
InChIKey
DJOSTUFCDFIBRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
5
Molar refractivity
82.87
TPSA
163.94
LogP / Solubility
WLOGP
1.09
MLOGP
0.98
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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