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: 10g, 25g
- Available purity: ≥98%
- 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.
3946-29-0 / 3-chloro-1-(4-chlorophenyl)propan-1-one
Basic Information
CAS
3946-29-0
Multi CAS
Yes
Molecular Formula
C9H8CL2O
Molecular Weight
203.060000
Exact Mass
201.995220
InChI
InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
InChIKey
AYFJBHFMQODYBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
51.12
TPSA
17.07
LogP / Solubility
WLOGP
3.15
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.91
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly 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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
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3-Decen-2-one
- CAS RN: 10519-33-2
- Product Code: ICTD1933
- Purity/Analytical method: >93.0%(GC)
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