CAS RN: 1220038-08-3
1-(4-Piperidinylmethyl)indoline dihydrochloride
- Product code: SSC-024924
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 | Hong Kong | Inquiry |
1220038-08-3 / 1-(piperidin-4-ylmethyl)-2,3-dihydroindole;dihydrochloride
Basic Information
CAS
1220038-08-3
Multi CAS
No
Molecular Formula
C14H22Cl2N2
Molecular Weight
289.200000
Exact Mass
288.116004
SMILES
C1CNCCC1CN2CCC3=CC=CC=C32.Cl.Cl
InChI
InChI=1S/C14H20N2.2ClH/c1-2-4-14-13(3-1)7-10-16(14)11-12-5-8-15-9-6-12;;/h1-4,12,15H,5-11H2;2*1H
InChIKey
LGMJQHDFTRZDMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.45
TPSA
15.27
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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