CAS RN: 131747-56-3
3-(HYDROXYMETHYL)-2-PYRIDINECARBONITRILE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 25mg / 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS131747-56-3
- Purity/Analytical Methods: >99.0%
131747-56-3 / 3-(hydroxymethyl)pyridine-2-carbonitrile
Basic Information
CAS
131747-56-3
Multi CAS
No
Molecular Formula
C7H6N2O
Molecular Weight
134.140000
Exact Mass
134.048013
SMILES
C1=CC(=C(N=C1)C#N)CO
InChI
InChI=1S/C7H6N2O/c8-4-7-6(5-10)2-1-3-9-7/h1-3,10H,5H2
InChIKey
HPSFXGJWKADMPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.87
TPSA
56.91
LogP / Solubility
WLOGP
0.45
MLOGP
0.38
Consensus LogP
0.28
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.02
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
