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CAS 105277-11-0 3-Pyridinecarbonitrile,6-methoxy-2-methyl-(9CI) molecular structure lightbox
CAS RN: 105277-11-0

3-Pyridinecarbonitrile,6-methoxy-2-methyl-(9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250731 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS105277-11-0
  • Purity/Analytical Methods: >99.0%
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105277-11-0 / 6-methoxy-2-methylpyridine-3-carbonitrile

6-METHOXY-2-METHYLPYRIDINE-3-CARBONITRILE | DTXSID20548338 | RefChem:308754

Standard CAS: 105277-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105277-11-0
Multi CAS
No
Molecular Formula
C8H8N2O
Molecular Weight
148.160000
Exact Mass
148.063663
SMILES
CC1=C(C=CC(=N1)OC)C#N
InChI
InChI=1S/C8H8N2O/c1-6-7(5-9)3-4-8(10-6)11-2/h3-4H,1-2H3
InChIKey
ZDVDVDYVVWUZAP-UHFFFAOYSA-N
Synonyms
6-METHOXY-2-METHYLPYRIDINE-3-CARBONITRILE DTXSID20548338 RefChem:308754 DTXCID50499122 6-Methoxy-2-methylnicotinonitrile

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.24
TPSA
45.91

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.3
Consensus LogP
1.23
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.72

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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