![CAS 2047-89-4 5,6,7,8,9,10-Hexahydrocyclohepta[b]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2047-89-4.png)
CAS RN: 2047-89-4
5,6,7,8,9,10-Hexahydrocyclohepta[b]indole
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: SSC-096360
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2047-89-4 / 5,6,7,8,9,10-hexahydrocyclohepta[b]indole
Basic Information
CAS
2047-89-4
Multi CAS
No
Molecular Formula
C13H15N
Molecular Weight
185.260000
Exact Mass
185.120449
SMILES
C1CCC2=C(CC1)NC3=CC=CC=C23
InChI
InChI=1S/C13H15N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h4-5,7,9,14H,1-3,6,8H2
InChIKey
XZUJMYLNFZHNLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.38
H-bond donors
1
Molar refractivity
59.56
TPSA
15.79
LogP / Solubility
WLOGP
3.44
MLOGP
3.02
XLogP3
3.8
Consensus LogP
3.42
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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