CAS RN: 23351-07-7
4-(1H-PYRROL-1-YL)BENZONITRILE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS23351-07-7
- Purity/Analytical Methods: >99.0%
23351-07-7 / 4-pyrrol-1-ylbenzonitrile
Basic Information
CAS
23351-07-7
Multi CAS
No
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
SMILES
C1=CN(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H8N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H
InChIKey
OKVSZRKKRHNDOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.48
TPSA
28.72
LogP / Solubility
WLOGP
2.35
MLOGP
2.06
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: SSC-113073
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![CAS 23353-14-2 2-[2-(4-METHOXYPHENYL)-1,3-THIAZOL-4-YL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23353-14-2.gif)
