CAS RN: 1225380-31-3
5-(Chloromethyl)picolinonitrile hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1225380-31-3
- Purity/Analytical Methods: >99.0%
1225380-31-3 / 5-(chloromethyl)pyridine-2-carbonitrile;hydrochloride
Basic Information
CAS
1225380-31-3
Multi CAS
No
Molecular Formula
C7H6Cl2N2
Molecular Weight
189.040000
Exact Mass
187.990804
SMILES
C1=CC(=NC=C1CCl)C#N.Cl
InChI
InChI=1S/C7H5ClN2.ClH/c8-3-6-1-2-7(4-9)10-5-6;/h1-2,5H,3H2;1H
InChIKey
ZFJZMAXHJRENOK-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
2
H-bond donors
1
Molar refractivity
45.76
TPSA
36.68
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.37
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
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