Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
959062-84-1 / 1-benzhydryl-2-methylazetidin-3-one
Basic Information
CAS
959062-84-1
Multi CAS
Yes
Molecular Formula
C17H17NO
Molecular Weight
251.320000
Exact Mass
251.131014
InChI
InChI=1S/C17H17NO/c1-13-16(19)12-18(13)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3
InChIKey
NKWWUKVQOATGAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
75.9
TPSA
20.31
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.5
Consensus LogP
3.08
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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