CAS RN: 21395-61-9
N-(3,4-Dichlorophenyl)maleamic 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.20251016 | 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS21395-61-9
- Purity/Analytical Methods: >99.0%
21395-61-9 / (Z)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid
Basic Information
CAS
21395-61-9
Multi CAS
No
Molecular Formula
C10H7Cl2NO3
Molecular Weight
260.070000
Exact Mass
258.980299
SMILES
C1=CC(=C(C=C1NC(=O)/C=C\C(=O)O)Cl)Cl
InChI
InChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-
InChIKey
YMYKNYVBUCMJOG-ARJAWSKDSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.87
TPSA
66.4
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
3
Consensus LogP
2.61
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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