CAS RN: 307496-23-7
3-(2-AMINOETHYL)PYRIDINE DIHYDROBROMIDE&
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS307496-23-7
- Purity/Analytical Methods: >99.0%
307496-23-7 / 2-pyridin-3-ylethanamine;dihydrobromide
Basic Information
CAS
307496-23-7
Multi CAS
No
Molecular Formula
C7H12BR2N2
Molecular Weight
283.990000
Exact Mass
283.934670
InChI
InChI=1S/C7H10N2.2BrH/c8-4-3-7-2-1-5-9-6-7;;/h1-2,5-6H,3-4,8H2;2*1H
InChIKey
FQKYVSOKWFXVFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.64
TPSA
38.91
LogP / Solubility
WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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