CAS RN: 1242082-12-7
COF-LZU-1
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.20260330 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1242082-12-7
- Purity/Analytical Methods: >99.0%
1242082-12-7 / benzene-1,4-diamine;benzene-1,3,5-tricarbaldehyde
Basic Information
CAS
1242082-12-7
Multi CAS
No
Molecular Formula
C15H14N2O3
Molecular Weight
270.280000
Exact Mass
270.100442
SMILES
C1=CC(=CC=C1N)N.C1=C(C=C(C=C1C=O)C=O)C=O
InChI
InChI=1S/C9H6O3.C6H8N2/c10-4-7-1-8(5-11)3-9(2-7)6-12;7-5-1-2-6(8)4-3-5/h1-6H;1-4H,7-8H2
InChIKey
WDYQXCVMKOXLAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.87
TPSA
103.25
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.98
Consensus LogP
1.9
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
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
1.5
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