CAS RN: 1956365-61-9
5-(Aminomethyl)nicotinamide dihydrochloride
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- Product code: starshine_CAS1956365-61-9
- Purity/Analytical Methods: >99.0%
1956365-61-9 / 5-(aminomethyl)pyridine-3-carboxamide;dihydrochloride
Basic Information
CAS
1956365-61-9
Multi CAS
No
Molecular Formula
C7H11Cl2N3O
Molecular Weight
224.080000
Exact Mass
223.027917
SMILES
C1=C(C=NC=C1C(=O)N)CN.Cl.Cl
InChI
InChI=1S/C7H9N3O.2ClH/c8-2-5-1-6(7(9)11)4-10-3-5;;/h1,3-4H,2,8H2,(H2,9,11);2*1H
InChIKey
BESJMEPTAZZBFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.14
TPSA
82
LogP / Solubility
WLOGP
0.48
MLOGP
0.43
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74
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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