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CAS 106474-82-2 Isonicotinonitrile, 2-(2-hydroxyethyl)- (6CI) molecular structure lightbox
CAS RN: 106474-82-2

Isonicotinonitrile, 2-(2-hydroxyethyl)- (6CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS106474-82-2
  • Purity/Analytical Methods: >99.0%
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106474-82-2 / 2-(2-hydroxyethyl)pyridine-4-carbonitrile

2-(2-Hydroxyethyl)isonicotinonitrile | 2-(2-hydroxyethyl)pyridine-4-carbonitrile | 4-Pyridinecarbonitrile,2-(2-hydroxyethyl)

Standard CAS: 106474-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106474-82-2
Multi CAS
No
Molecular Formula
C8H8N2O
Molecular Weight
148.160000
Exact Mass
148.063663
SMILES
C1=CN=C(C=C1C#N)CCO
InChI
InChI=1S/C8H8N2O/c9-6-7-1-3-10-8(5-7)2-4-11/h1,3,5,11H,2,4H2
InChIKey
KPSOONUOXAFJLS-UHFFFAOYSA-N
Synonyms
2-(2-Hydroxyethyl)isonicotinonitrile 2-(2-hydroxyethyl)pyridine-4-carbonitrile 4-Pyridinecarbonitrile,2-(2-hydroxyethyl) MFCD18384590 Isonicotinonitrile, 2-(2-hydroxyethyl)- (6CI)

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.74
TPSA
56.91

LogP / Solubility

WLOGP
0.49
MLOGP
0.42
Consensus LogP
0.3
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-3.28

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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