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CAS 749874-24-6 Benzaldehyde, 2-ethynyl-4-fluoro- (9CI) molecular structure lightbox
CAS RN: 749874-24-6

Benzaldehyde, 2-ethynyl-4-fluoro- (9CI)

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251113 100mg In stock Inquiry
Batchno.20250308 1g In stock Inquiry
Batchno.20260303 250mg In stock Inquiry
Batchno.20260409 5g In stock Inquiry
  • Product code: SSC-184463
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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: ＞97%
  • 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 749874-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

749874-24-6 / 2-ethynyl-4-fluorobenzaldehyde

Standard CAS: 749874-24-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
749874-24-6
Multi CAS
No
Molecular Formula
C9FH5O
Molecular Weight
148.130000
Exact Mass
148.032443
InChI
InChI=1S/C9H5FO/c1-2-7-5-9(10)4-3-8(7)6-11/h1,3-6H
InChIKey
KOLCSYHIVUAGEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.72
TPSA
17.07

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.7
Consensus LogP
1.58
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.47

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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