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 | Shanghai | Inquiry |
20845-32-3 / 4-(hydroxymethyl)-1-methylpiperidin-2-one
Basic Information
CAS
20845-32-3
Multi CAS
No
Molecular Formula
C7H13NO2
Molecular Weight
143.180000
Exact Mass
143.094629
SMILES
CN1CCC(CC1=O)CO
InChI
InChI=1S/C7H13NO2/c1-8-3-2-6(5-9)4-7(8)10/h6,9H,2-5H2,1H3
InChIKey
QCFBLWLBSQDHDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.45
TPSA
40.54
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.14
XLogP3
-0.6
Consensus LogP
-0.3
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-3.7
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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