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CAS 739354-98-4 Benzenemethanamine, 2-bromo-4-fluoro- molecular structure lightbox
CAS RN: 739354-98-4

Benzenemethanamine, 2-bromo-4-fluoro-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260201 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS739354-98-4
  • Purity/Analytical Methods: >99.0%
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739354-98-4 / (2-bromo-4-fluorophenyl)methanamine

Standard CAS: 739354-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
739354-98-4
Multi CAS
No
Molecular Formula
BC7H7NRf
Molecular Weight
204.040000
Exact Mass
202.974590
InChI
InChI=1S/C7H7BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H,4,10H2
InChIKey
IWESNUOWFSWAKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.99
TPSA
26.02

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.6
Consensus LogP
1.82
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.51

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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