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: 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- 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.
122433-29-8 / 1-(1,3-benzoxazol-2-yl)ethanone
Basic Information
CAS
122433-29-8
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
CC(=O)C1=NC2=CC=CC=C2O1
InChI
InChI=1S/C9H7NO2/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
InChIKey
ZCNHSDWCQINSDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.01
TPSA
43.1
LogP / Solubility
WLOGP
2.03
MLOGP
1.78
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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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