CAS RN: 206559-45-7
4-BROMOPHENETHYLAMINE HYDROBROMIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS206559-45-7
- Purity/Analytical Methods: >99.0%
206559-45-7 / 2-(4-bromophenyl)ethanamine;hydrobromide
Basic Information
CAS
206559-45-7
Multi CAS
No
Molecular Formula
C8H11Br2N
Molecular Weight
280.990000
Exact Mass
280.923780
SMILES
C1=CC(=CC=C1CCN)Br.Br
InChI
InChI=1S/C8H10BrN.BrH/c9-8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
InChIKey
IUWPMHYAMOUYKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.22
TPSA
26.02
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.53
Consensus LogP
2.43
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.64
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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