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CAS 1186310-93-9 3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbonitrile molecular structure lightbox
CAS RN: 1186310-93-9

3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbonitrile

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  • Product code: starshine_CAS1186310-93-9
  • Purity/Analytical Methods: >99.0%
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1186310-93-9 / 3-methylimidazo[4,5-b]pyridine-6-carbonitrile

3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbonitrile | 3-Methyl-3H-imidazo(4,5-b)pyridine-6-carbonitrile | RefChem:503805

Standard CAS: 1186310-93-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186310-93-9
Multi CAS
No
Molecular Formula
C8H6N4
Molecular Weight
158.160000
Exact Mass
158.059246
SMILES
CN1C=NC2=C1N=CC(=C2)C#N
InChI
InChI=1S/C8H6N4/c1-12-5-11-7-2-6(3-9)4-10-8(7)12/h2,4-5H,1H3
InChIKey
SRIALOFVTNQJFU-UHFFFAOYSA-N
Synonyms
3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbonitrile 3-Methyl-3H-imidazo(4,5-b)pyridine-6-carbonitrile RefChem:503805 3-methylimidazo[4,5-b]pyridine-6-carbonitrile MFCD12922809

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
4
Molar refractivity
43.22
TPSA
54.5

LogP / Solubility

WLOGP
0.84
MLOGP
0.73
XLogP3
0.4
Consensus LogP
0.66
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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