![CAS 1785601-96-8 7-Bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1785601-96-8.gif)
CAS RN: 1785601-96-8
7-Bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
- Product code: SSC-079473
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 |
1785601-96-8 / 7-bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Basic Information
CAS
1785601-96-8
Multi CAS
No
Molecular Formula
C11H11BrN2
Molecular Weight
251.120000
Exact Mass
250.010560
SMILES
C1CNCC2=C1NC3=C2C=CC(=C3)Br
InChI
InChI=1S/C11H11BrN2/c12-7-1-2-8-9-6-13-4-3-10(9)14-11(8)5-7/h1-2,5,13-14H,3-4,6H2
InChIKey
GJIWDLRLNJDSEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.27
H-bond acceptors
1
H-bond donors
2
Molar refractivity
61.41
TPSA
27.82
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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