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 | Beijing | Inquiry |
169908-06-9 / 1-[3,3-bis(hydroxymethyl)azetidin-1-yl]ethanone
Basic Information
CAS
169908-06-9
Multi CAS
No
Molecular Formula
C7H13NO3
Molecular Weight
159.180000
Exact Mass
159.089543
SMILES
CC(=O)N1CC(C1)(CO)CO
InChI
InChI=1S/C7H13NO3/c1-6(11)8-2-7(3-8,4-9)5-10/h9-10H,2-5H2,1H3
InChIKey
XXOGOSFQNVVACR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.86
TPSA
60.77
LogP / Solubility
WLOGP
-1.18
MLOGP
-1.04
XLogP3
-1.8
Consensus LogP
-1.34
Log S (ESOL)
0.05
Class (ESOL)
Highly soluble
Log S (Ali)
-0.01
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.05
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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