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CAS 845790-38-7 5-(3-FLUOROPHENYL)-5-OXOVALERIC ACID molecular structure lightbox
CAS RN: 845790-38-7

5-(3-FLUOROPHENYL)-5-OXOVALERIC ACID

  • Product code: SSC-192120
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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 845790-38-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

845790-38-7 / 5-(3-fluorophenyl)-5-oxopentanoic acid

Standard CAS: 845790-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
845790-38-7
Multi CAS
No
Molecular Formula
C11FH11O3
Molecular Weight
210.200000
Exact Mass
210.069222
InChI
InChI=1S/C11H11FO3/c12-9-4-1-3-8(7-9)10(13)5-2-6-11(14)15/h1,3-4,7H,2,5-6H2,(H,14,15)
InChIKey
VMDBDUOSNLRJAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.22
TPSA
54.37

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
1.5
Consensus LogP
1.92
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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