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 |
1261038-31-6 / 2-(2,4-dichlorophenyl)cyclobutan-1-one
Basic Information
CAS
1261038-31-6
Multi CAS
No
Molecular Formula
C10H8Cl2O
Molecular Weight
215.070000
Exact Mass
213.995220
SMILES
C1CC(=O)C1C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C10H8Cl2O/c11-6-1-2-7(9(12)5-6)8-3-4-10(8)13/h1-2,5,8H,3-4H2
InChIKey
ZKERQVAHTQJYLP-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
1
Molar refractivity
53.44
TPSA
17.07
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
3
Consensus LogP
3.16
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501
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