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CAS 221148-38-5 (3-Fluoro-phenyl)-propynoic acid methyl ester molecular structure lightbox
CAS RN: 221148-38-5

(3-Fluoro-phenyl)-propynoic acid methyl ester

  • Product code: SSC-106392
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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 221148-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

221148-38-5 / methyl 3-(3-fluorophenyl)prop-2-ynoate

Standard CAS: 221148-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221148-38-5
Multi CAS
No
Molecular Formula
C10H7FO2
Molecular Weight
178.160000
Exact Mass
178.043008
SMILES
COC(=O)C#CC1=CC(=CC=C1)F
InChI
InChI=1S/C10H7FO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3
InChIKey
VJOULIAYOSQMCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.29
TPSA
26.3

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
2.5
Consensus LogP
1.68
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.85

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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