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CAS 706-06-9 (4-fluorophenyl)propiolic acid molecular structure lightbox
CAS RN: 706-06-9

(4-fluorophenyl)propiolic acid

  • Product code: SSC-180350
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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, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 706-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Beijing Inquiry
0.25g >97% 2 In Stock Beijing Inquiry
1g >97% 2 In Stock Hong Kong Inquiry
5g >97% 2 In Stock Beijing Inquiry

706-06-9 / 3-(4-fluorophenyl)prop-2-ynoic acid

Standard CAS: 706-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
706-06-9
Multi CAS
No
Molecular Formula
C9FH5O2
Molecular Weight
164.130000
Exact Mass
164.027358
InChI
InChI=1S/C9H5FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
YFYQXNQRGCVMRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.91
TPSA
37.3

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
2.1
Consensus LogP
1.49
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.83

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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