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CAS RN: 1504581-92-3
6-Amino-5-chloro-2-methyl-nicotinonitrile
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS1504581-92-3
- Purity/Analytical Methods: >99.0%
1504581-92-3 / 6-amino-5-chloro-2-methylpyridine-3-carbonitrile
Basic Information
CAS
1504581-92-3
Multi CAS
No
Molecular Formula
C7H6ClN3
Molecular Weight
167.590000
Exact Mass
167.025025
SMILES
CC1=NC(=C(C=C1C#N)Cl)N
InChI
InChI=1S/C7H6ClN3/c1-4-5(3-9)2-6(8)7(10)11-4/h2H,1H3,(H2,10,11)
InChIKey
OHZUCWMBBRJFNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.11
TPSA
62.7
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.37
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
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)
-2.68
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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