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CAS 877130-14-8 2-(4-Bromo-2-fluorophenyl)propan-2-amine molecular structure lightbox
CAS RN: 877130-14-8

2-(4-Bromo-2-fluorophenyl)propan-2-amine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251219 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS877130-14-8
  • Purity/Analytical Methods: >99.0%
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877130-14-8 / 2-(4-bromo-2-fluorophenyl)propan-2-amine

Standard CAS: 877130-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
877130-14-8
Multi CAS
No
Molecular Formula
BC9H11NRf
Molecular Weight
232.090000
Exact Mass
231.005890
InChI
InChI=1S/C9H11BrFN/c1-9(2,12)7-4-3-6(10)5-8(7)11/h3-5H,12H2,1-2H3
InChIKey
PZUNZGPBEAFOAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.31
TPSA
26.02

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.2
Consensus LogP
2.48
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.16

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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