CAS RN: 1000516-33-5
6-(Cyanomethyl)nicotinonitrile
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1000516-33-5
- Purity/Analytical Methods: >99.0%
1000516-33-5 / 6-(cyanomethyl)pyridine-3-carbonitrile
6-(cyanomethyl)nicotinonitrile | 1000516-33-5 | 6-(cyanomethyl)pyridine-3-carbonitrile
Basic Information
CAS
1000516-33-5
Multi CAS
No
Molecular Formula
C8H5N3
Molecular Weight
143.150000
Exact Mass
143.048347
SMILES
C1=CC(=NC=C1C#N)CC#N
InChI
InChI=1S/C8H5N3/c9-4-3-8-2-1-7(5-10)6-11-8/h1-2,6H,3H2
InChIKey
XPIUYPRKILGRTK-UHFFFAOYSA-N
Synonyms
6-(cyanomethyl)nicotinonitrile
1000516-33-5
6-(cyanomethyl)pyridine-3-carbonitrile
5-Cyano-2-pyridineacetonitrile
MFCD09924285
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.27
TPSA
60.47
LogP / Solubility
WLOGP
1.02
MLOGP
0.89
XLogP3
0.3
Consensus LogP
0.74
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-2.87
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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