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CAS 1211542-04-9 3-Pyridinecarbonitrile, 5-fluoro-6-methyl- molecular structure lightbox
CAS RN: 1211542-04-9

3-Pyridinecarbonitrile, 5-fluoro-6-methyl-

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  • Product code: starshine_CAS1211542-04-9
  • Purity/Analytical Methods: >99.0%
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1211542-04-9 / 5-fluoro-6-methylpyridine-3-carbonitrile

5-fluoro-6-methylnicotinonitrile | 5-fluoro-6-methylpyridine-3-carbonitrile | MFCD18256818

Standard CAS: 1211542-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211542-04-9
Multi CAS
No
Molecular Formula
C7H5FN2
Molecular Weight
136.130000
Exact Mass
136.043676
SMILES
CC1=C(C=C(C=N1)C#N)F
InChI
InChI=1S/C7H5FN2/c1-5-7(8)2-6(3-9)4-10-5/h2,4H,1H3
InChIKey
ORBPDCQZLNLPKS-UHFFFAOYSA-N
Synonyms
5-fluoro-6-methylnicotinonitrile 5-fluoro-6-methylpyridine-3-carbonitrile MFCD18256818 3-Pyridinecarbonitrile, 5-fluoro-6-methyl- SCHEMBL7935603

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
33.65
TPSA
36.68

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.1
Consensus LogP
1.24
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-2.56

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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