CAS RN: 1227418-26-9
4-BroMo-3,3-diMethylindoline
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.20250101 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927402
1227418-26-9 / 4-bromo-3,3-dimethyl-1,2-dihydroindole
Basic Information
CAS
1227418-26-9
Multi CAS
No
Molecular Formula
C10H12BrN
Molecular Weight
226.110000
Exact Mass
225.015310
SMILES
CC1(CNC2=C1C(=CC=C2)Br)C
InChI
InChI=1S/C10H12BrN/c1-10(2)6-12-8-5-3-4-7(11)9(8)10/h3-5,12H,6H2,1-2H3
InChIKey
WRJRWRRMADSCCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.66
TPSA
12.03
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.5
Consensus LogP
3.14
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
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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