CAS RN: 811842-18-9
2-AMINOMETHYL-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER
- Product code: SSC-189730
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, 5g
- 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.
811842-18-9 / benzyl 2-(aminomethyl)piperidine-1-carboxylate
Basic Information
CAS
811842-18-9
Multi CAS
Yes
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
InChI
InChI=1S/C14H20N2O2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2
InChIKey
WCYNFVPSBDRYJU-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
3
H-bond donors
1
Molar refractivity
70.03
TPSA
55.56
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.6
Consensus LogP
1.88
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 811842-51-0 3′-METHYL [1,1′-BIPHENYL]-4-AMINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9739189.gif)
