CAS RN: 149897-41-6
4-IodoMethyl-piperidine-1-carboxylic acid benzyl ester
- Product code: SSC-059806
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 | Shenzhen | Inquiry |
149897-41-6 / benzyl 4-(iodomethyl)piperidine-1-carboxylate
Basic Information
CAS
149897-41-6
Multi CAS
No
Molecular Formula
C14H18INO2
Molecular Weight
359.200000
Exact Mass
359.038230
SMILES
C1CN(CCC1CI)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H18INO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKey
LOWFFKJGPLDVQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
79.81
TPSA
29.54
LogP / Solubility
WLOGP
3.47
MLOGP
3.07
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 149908-53-2
- Product Code: starshine_CAS149908-53-2
- Purity/Analytical method: >99.0%
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