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CAS 1368550-33-7 3-CHLORO-6-FLUOROPHENYL CYCLOPROPYL KETONE molecular structure lightbox
CAS RN: 1368550-33-7

3-CHLORO-6-FLUOROPHENYL CYCLOPROPYL KETONE

  • Product code: SSC-046069
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1368550-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1368550-33-7 / (5-chloro-2-fluorophenyl)-cyclopropylmethanone

Standard CAS: 1368550-33-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1368550-33-7
Multi CAS
No
Molecular Formula
C10H8ClFO
Molecular Weight
198.620000
Exact Mass
198.024771
SMILES
C1CC1C(=O)C2=C(C=CC(=C2)Cl)F
InChI
InChI=1S/C10H8ClFO/c11-7-3-4-9(12)8(5-7)10(13)6-1-2-6/h3-6H,1-2H2
InChIKey
IGZAIYFFTYXIBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.46
TPSA
17.07

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-1.75

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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