![CAS 1256579-00-6 9-broMo-8-Methoxy-6,6-diMethyl-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256579-00-6.gif)
CAS RN: 1256579-00-6
9-broMo-8-Methoxy-6,6-diMethyl-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
- Product code: SSC-030553
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1256579-00-6 / 9-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazole-3-carbonitrile
Basic Information
CAS
1256579-00-6
Multi CAS
No
Molecular Formula
C20H17BrN2O
Molecular Weight
381.300000
Exact Mass
380.052430
SMILES
CC1(C2=CC(=C(C=C2CC3=C1NC4=C3C=CC(=C4)C#N)Br)OC)C
InChI
InChI=1S/C20H17BrN2O/c1-20(2)15-9-18(24-3)16(21)8-12(15)7-14-13-5-4-11(10-22)6-17(13)23-19(14)20/h4-6,8-9,23H,7H2,1-3H3
InChIKey
PVNHNJNRGGUTKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
98.64
TPSA
48.81
LogP / Solubility
WLOGP
5.04
MLOGP
4.46
XLogP3
5.3
Consensus LogP
4.93
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1256579-03-9 9-broMo-8-Methoxy-6,6-diMethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256579-03-9.gif)
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