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: 0.25g, 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.
955314-92-8 / 3-[(2-methylphenyl)methyl]piperidine
Basic Information
CAS
955314-92-8
Multi CAS
Yes
Molecular Formula
C13H19N
Molecular Weight
189.300000
Exact Mass
189.151750
InChI
InChI=1S/C13H19N/c1-11-5-2-3-7-13(11)9-12-6-4-8-14-10-12/h2-3,5,7,12,14H,4,6,8-10H2,1H3
InChIKey
PKKKUNQUYXLKBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.48
TPSA
12.03
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
2.9
Consensus LogP
2.56
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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