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CAS 1403667-47-9 2-Bromo-6-cyano-4-fluoroaniline, 3-Bromo-5-fluoroanthranilonitrile molecular structure lightbox
CAS RN: 1403667-47-9

2-Bromo-6-cyano-4-fluoroaniline, 3-Bromo-5-fluoroanthranilonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1403667-47-9
  • Purity/Analytical Methods: >99.0%
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1403667-47-9 / 2-amino-3-bromo-5-fluorobenzonitrile

Standard CAS: 1403667-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403667-47-9
Multi CAS
No
Molecular Formula
C7H4BrFN2
Molecular Weight
215.020000
Exact Mass
213.954190
SMILES
C1=C(C=C(C(=C1C#N)N)Br)F
InChI
InChI=1S/C7H4BrFN2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-2H,11H2
InChIKey
XRCVRKGVLONYQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.23
TPSA
49.81

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.58

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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