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CAS 80646-00-0 Benzenepropanoic acid, 4-fluoro-b-oxo- molecular structure lightbox
CAS RN: 80646-00-0

Benzenepropanoic acid, 4-fluoro-b-oxo-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260110 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-189377
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80646-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Shanghai Inquiry

80646-00-0 / 3-(4-fluorophenyl)-3-oxopropanoic acid

Standard CAS: 80646-00-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80646-00-0
Multi CAS
Yes
Molecular Formula
C9FH7O3
Molecular Weight
182.150000
Exact Mass
182.037922
InChI
InChI=1S/C9H7FO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
WSWKUJUQMXOEQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.98
TPSA
54.37

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately 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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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