CAS RN: 69447-84-3
4-Nitrophenylethylamine hydrobromide
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS69447-84-3
- Purity/Analytical Methods: >99.0%
69447-84-3 / 2-(4-nitrophenyl)ethanamine;hydrobromide
Basic Information
CAS
69447-84-3
Multi CAS
Yes
Molecular Formula
BC8H11O2Rn2
Molecular Weight
247.090000
Exact Mass
246.000390
InChI
InChI=1S/C8H10N2O2.BrH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
InChIKey
IXEDXMYYHOYVRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.18
TPSA
69.16
LogP / Solubility
WLOGP
1.67
MLOGP
1.48
XLogP3
1.67
Consensus LogP
1.61
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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