CAS RN: 4840-61-3
3-chloro-4-phenyl-1H-pyrrole-2,5-dione
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.20260610 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS4840-61-3
- Purity/Analytical Methods: >99.0%
4840-61-3 / 3-chloro-4-phenylpyrrole-2,5-dione
Basic Information
CAS
4840-61-3
Multi CAS
No
Molecular Formula
C10H6CLNO2
Molecular Weight
207.610000
Exact Mass
207.008706
InChI
InChI=1S/C10H6ClNO2/c11-8-7(9(13)12-10(8)14)6-4-2-1-3-5-6/h1-5H,(H,12,13,14)
InChIKey
KUKHGIHFGSRZCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.36
TPSA
46.17
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
1.8
Consensus LogP
1.41
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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