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: 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
66353-47-7 / 1-(2,4-dichlorophenyl)butan-1-one
Basic Information
CAS
66353-47-7
Multi CAS
Yes
Molecular Formula
C10H10CL2O
Molecular Weight
217.090000
Exact Mass
216.010870
InChI
InChI=1S/C10H10Cl2O/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3
InChIKey
FXCJYMLJTUZGDU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
55.7
TPSA
17.07
LogP / Solubility
WLOGP
3.98
MLOGP
3.5
XLogP3
3.7
Consensus LogP
3.73
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
