CAS RN: 66909-34-0
2-CHLORO-5-METHYL-NICOTINONITRILE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS66909-34-0
- Purity/Analytical Methods: >99.0%
66909-34-0 / 2-chloro-5-methylpyridine-3-carbonitrile
Basic Information
CAS
66909-34-0
Multi CAS
No
Molecular Formula
C7H5CLN2
Molecular Weight
152.580000
Exact Mass
152.014126
InChI
InChI=1S/C7H5ClN2/c1-5-2-6(3-9)7(8)10-4-5/h2,4H,1H3
InChIKey
ABDCRTUCXNUXMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
38.7
TPSA
36.68
LogP / Solubility
WLOGP
1.92
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
