CAS RN: 158692-52-5
2-Chloro-5-Phenyl-1H-Pyrrole-3-Carbonitrile
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.20250710 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS158692-52-5
- Purity/Analytical Methods: >99.0%
158692-52-5 / 2-chloro-5-phenyl-1H-pyrrole-3-carbonitrile
Basic Information
CAS
158692-52-5
Multi CAS
No
Molecular Formula
C11H7ClN2
Molecular Weight
202.640000
Exact Mass
202.029776
SMILES
C1=CC=C(C=C1)C2=CC(=C(N2)Cl)C#N
InChI
InChI=1S/C11H7ClN2/c12-11-9(7-13)6-10(14-11)8-4-2-1-3-5-8/h1-6,14H
InChIKey
MMEMWGQBJAUGHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.95
TPSA
39.58
LogP / Solubility
WLOGP
3.21
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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