CAS RN: 1822787-95-0
ethyl 5-(aminomethyl)nicotinate hydrochloride(WX192102S1)
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.20250729 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1822787-95-0
- Purity/Analytical Methods: >99.0%
1822787-95-0 / ethyl 5-(aminomethyl)pyridine-3-carboxylate;hydrochloride
Basic Information
CAS
1822787-95-0
Multi CAS
No
Molecular Formula
C9H13ClN2O2
Molecular Weight
216.660000
Exact Mass
216.066555
SMILES
CCOC(=O)C1=CN=CC(=C1)CN.Cl
InChI
InChI=1S/C9H12N2O2.ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;/h3,5-6H,2,4,10H2,1H3;1H
InChIKey
HYRHSQJMBIJIPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.33
TPSA
65.21
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
1.14
Consensus LogP
1.09
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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