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 |
15438-71-8 / 1-(hydroxymethyl)pyrrolidin-2-one
Basic Information
CAS
15438-71-8
Multi CAS
No
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
SMILES
C1CC(=O)N(C1)CO
InChI
InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2
InChIKey
PJEXUIKBGBSHBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.03
TPSA
40.54
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.4
XLogP3
-0.2
Consensus LogP
-0.35
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.16
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
