CAS RN: 1956309-87-7
(6-BROMOPYRIDIN-2-YL)METHANAMINE 2HCL
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1956309-87-7
- Purity/Analytical Methods: >99.0%
1956309-87-7 / (6-bromo-2-pyridinyl)methanamine;dihydrochloride
Basic Information
CAS
1956309-87-7
Multi CAS
No
Molecular Formula
C6H9BrCl2N2
Molecular Weight
259.960000
Exact Mass
257.932620
SMILES
C1=CC(=NC(=C1)Br)CN.Cl.Cl
InChI
InChI=1S/C6H7BrN2.2ClH/c7-6-3-1-2-5(4-8)9-6;;/h1-3H,4,8H2;2*1H
InChIKey
DFYWYWZREGWVBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.32
TPSA
38.91
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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