CAS RN: 17285-54-0
Pyridine, 2-(1H-pyrrol-2-yl)-
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: LINP914257
17285-54-0 / 2-(1H-pyrrol-2-yl)pyridine
Basic Information
CAS
17285-54-0
Multi CAS
No
Molecular Formula
C9H8N2
Molecular Weight
144.170000
Exact Mass
144.068748
SMILES
C1=CC=NC(=C1)C2=CC=CN2
InChI
InChI=1S/C9H8N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7,11H
InChIKey
NGGDTWNURWLVMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.02
TPSA
28.68
LogP / Solubility
WLOGP
2.08
MLOGP
1.82
XLogP3
1.3
Consensus LogP
1.73
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.13
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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![CAS 1676072-26-6 R-H8-(11bR)-4-Hydroxy-2,6-bis(2,4,6-tricyclohexylphenyl)-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin, 98%，ee99% molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1676072-26-6.png)
