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CAS 1352395-93-7 6-BroMo-4-fluoroindole-3-carboxylic acid molecular structure lightbox
CAS RN: 1352395-93-7

6-BroMo-4-fluoroindole-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1352395-93-7
  • Purity/Analytical Methods: >99.0%
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1352395-93-7 / 6-bromo-4-fluoro-1H-indole-3-carboxylic acid

Standard CAS: 1352395-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352395-93-7
Multi CAS
No
Molecular Formula
C9H5BrFNO2
Molecular Weight
258.040000
Exact Mass
256.948770
SMILES
C1=C(C=C(C2=C1NC=C2C(=O)O)F)Br
InChI
InChI=1S/C9H5BrFNO2/c10-4-1-6(11)8-5(9(13)14)3-12-7(8)2-4/h1-3,12H,(H,13,14)
InChIKey
WLAZBDLIYMOXAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
52.92
TPSA
53.09

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.4
Consensus LogP
2.54
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

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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