CAS RN: 912999-93-0
5-(4-methyl-piperazin-1-ylmethyl)-2,3-dihydro-1H-isoindole
- Product code: SSC-204254
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 |
912999-93-0 / 5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
Basic Information
CAS
912999-93-0
Multi CAS
No
Molecular Formula
C14H21N3
Molecular Weight
231.340000
Exact Mass
231.173548
InChI
InChI=1S/C14H21N3/c1-16-4-6-17(7-5-16)11-12-2-3-13-9-15-10-14(13)8-12/h2-3,8,15H,4-7,9-11H2,1H3
InChIKey
JRYCDLRMCRIXHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.76
TPSA
18.51
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
0.5
Consensus LogP
0.82
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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