CAS RN: 39901-94-5
Pyridine-2-carbonyl Chloride Hydrochloride
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250717 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Guangdong | Inquiry |
- Product code: ICTP0619
- Purity/Analytical Methods: >93.0%(T)
39901-94-5 / pyridine-2-carbonyl chloride;hydrochloride
Basic Information
CAS
39901-94-5
Multi CAS
Yes
Molecular Formula
C6H5CL2NO
Molecular Weight
178.010000
Exact Mass
176.974819
InChI
InChI=1S/C6H4ClNO.ClH/c7-6(9)5-3-1-2-4-8-5;/h1-4H;1H
InChIKey
VIPHVHVAGBKHGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.67
TPSA
29.96
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1.88
Consensus LogP
1.8
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.47
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
