CAS RN: 2198774-67-1
3-Pyridinecarbonitrile, 5-(aminomethyl)-, hydrochloride (1:1)
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2198774-67-1
- Purity/Analytical Methods: >99.0%
2198774-67-1 / 5-(aminomethyl)pyridine-3-carbonitrile;hydrochloride
Basic Information
CAS
2198774-67-1
Multi CAS
No
Molecular Formula
C7H8ClN3
Molecular Weight
169.610000
Exact Mass
169.040675
SMILES
C1=C(C=NC=C1C#N)CN.Cl
InChI
InChI=1S/C7H7N3.ClH/c8-2-6-1-7(3-9)5-10-4-6;/h1,4-5H,2,8H2;1H
InChIKey
NUHFOCWDNMOSNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.09
TPSA
62.7
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.16
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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