Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1190861-69-8 / 6-bromo-1,3,3-trimethylindol-2-one
6-bromo-1,3,3-trimethylindolin-2-one | MFCD28133542 | 6-bromo-1,3,3-trimethylindol-2-one
Basic Information
CAS
1190861-69-8
Multi CAS
No
Molecular Formula
C11H12BrNO
Molecular Weight
254.120000
Exact Mass
253.010230
SMILES
CC1(C2=C(C=C(C=C2)Br)N(C1=O)C)C
InChI
InChI=1S/C11H12BrNO/c1-11(2)8-5-4-7(12)6-9(8)13(3)10(11)14/h4-6H,1-3H3
InChIKey
SALXSOUNYQHQGF-UHFFFAOYSA-N
Synonyms
6-bromo-1,3,3-trimethylindolin-2-one
MFCD28133542
6-bromo-1,3,3-trimethylindol-2-one
6-bromo-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-one
SCHEMBL1232150
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
60.58
TPSA
20.31
LogP / Solubility
WLOGP
2.7
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-2-one
- CAS RN: 1190861-74-5
- Product Code: SSC-019534
-
6-bromo-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one
- CAS RN: 1190862-33-9
- Product Code: SSC-019535
-
-
ethyl 5-broMo-6-Methylnicotinate
- CAS RN: 1190862-70-4
- Product Code: starshine_CAS1190862-70-4
- Purity/Analytical method: >99.0%
-
-
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
- CAS RN: 1190865-44-1
- Product Code: SSC-019539
![CAS 1190862-33-9 6-bromo-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190862-33-9.gif)
