CAS RN: 195878-03-6
methyl octahydro-1H-indole-2-carboxylate hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-092609
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 | Shanghai | Inquiry |
195878-03-6 / methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride
Basic Information
CAS
195878-03-6
Multi CAS
No
Molecular Formula
C10H18ClNO2
Molecular Weight
219.710000
Exact Mass
219.102607
SMILES
COC(=O)C1CC2CCCCC2N1.Cl
InChI
InChI=1S/C10H17NO2.ClH/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9;/h7-9,11H,2-6H2,1H3;1H
InChIKey
AJVPKXUASPJHGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.55
TPSA
38.33
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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