CAS RN: 1221448-64-1
5-Bromo-3-methyl-1H-indole-7-carbonitrile
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.20251008 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1221448-64-1
- Purity/Analytical Methods: >99.0%
1221448-64-1 / 5-bromo-3-methyl-1H-indole-7-carbonitrile
Basic Information
CAS
1221448-64-1
Multi CAS
No
Molecular Formula
C10H7BrN2
Molecular Weight
235.080000
Exact Mass
233.979260
SMILES
CC1=CNC2=C(C=C(C=C12)Br)C#N
InChI
InChI=1S/C10H7BrN2/c1-6-5-13-10-7(4-12)2-8(11)3-9(6)10/h2-3,5,13H,1H3
InChIKey
KMQQSKDTKMRIBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.45
TPSA
39.58
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
2.8
Consensus LogP
2.88
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.95
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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