CAS RN: 2044705-22-6
4-(piperidin-3-yl)benzoic acid hydrochloride
- Product code: SSC-096207
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 |
2044705-22-6 / 4-piperidin-3-ylbenzoic acid;hydrochloride
Basic Information
CAS
2044705-22-6
Multi CAS
No
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
C1CC(CNC1)C2=CC=C(C=C2)C(=O)O.Cl
InChI
InChI=1S/C12H15NO2.ClH/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2,(H,14,15);1H
InChIKey
FTAAPDIIUFMVKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.49
TPSA
49.33
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.58
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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