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 |
1071842-61-9 / 1-cyclopropyl-2-(4-fluorophenyl)ethanone
1-cyclopropyl-2-(4-fluorophenyl)ethanone | Cyclopropyl 4-Fluorobenzyl Ketone | 1-Cyclopropyl-2-(4-fluorophenyl)ethan-1-one
Basic Information
CAS
1071842-61-9
Multi CAS
No
Molecular Formula
C11H11FO
Molecular Weight
178.200000
Exact Mass
178.079393
SMILES
C1CC1C(=O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C11H11FO/c12-10-5-1-8(2-6-10)7-11(13)9-3-4-9/h1-2,5-6,9H,3-4,7H2
InChIKey
YMSQEGGMZUPCFH-UHFFFAOYSA-N
Synonyms
1-cyclopropyl-2-(4-fluorophenyl)ethanone
Cyclopropyl 4-Fluorobenzyl Ketone
1-Cyclopropyl-2-(4-fluorophenyl)ethan-1-one
Prasugrel Impurity 8
SCHEMBL9664669
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
47.84
TPSA
17.07
LogP / Solubility
WLOGP
2.35
MLOGP
2.06
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.14
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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