CAS RN: 1818847-76-5
methyl 6‐bromo‐3,3‐dimethyl‐2‐oxo‐2,3‐dihydro‐1h‐indole‐4‐carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-082701
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1818847-76-5 / methyl 6-bromo-3,3-dimethyl-2-oxo-1H-indole-4-carboxylate
Basic Information
CAS
1818847-76-5
Multi CAS
No
Molecular Formula
C12H12BrNO3
Molecular Weight
298.130000
Exact Mass
297.000060
SMILES
CC1(C2=C(C=C(C=C2NC1=O)Br)C(=O)OC)C
InChI
InChI=1S/C12H12BrNO3/c1-12(2)9-7(10(15)17-3)4-6(13)5-8(9)14-11(12)16/h4-5H,1-3H3,(H,14,16)
InChIKey
DGLPOVAKRXDNJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.14
TPSA
55.4
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
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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