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 |
25566-00-1 / (3-hydroxyazetidin-1-yl)-phenylmethanone
Basic Information
CAS
25566-00-1
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
C1C(CN1C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C10H11NO2/c12-9-6-11(7-9)10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKey
MQPNDHHRMVRTCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.35
TPSA
40.54
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
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)
-3.44
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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