CAS RN: 1360950-90-8
7-bromo-1H-indole-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251120 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1360950-90-8
- Purity/Analytical Methods: >99.0%
1360950-90-8 / 7-bromo-1H-indole-5-carboxylic acid
Basic Information
CAS
1360950-90-8
Multi CAS
No
Molecular Formula
C9H6BrNO2
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
C1=CNC2=C(C=C(C=C21)C(=O)O)Br
InChI
InChI=1S/C9H6BrNO2/c10-7-4-6(9(12)13)3-5-1-2-11-8(5)7/h1-4,11H,(H,12,13)
InChIKey
TWABBQBQCGGKOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
52.96
TPSA
53.09
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.32
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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