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CAS 2579-22-8 Phenylpropiolaldehyde molecular structure lightbox
CAS RN: 2579-22-8

Phenylpropiolaldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250526 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-122318
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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: 10g
  • 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 2579-22-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

2579-22-8 / 3-phenylprop-2-ynal

Standard CAS: 2579-22-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2579-22-8
Multi CAS
No
Molecular Formula
C9H6O
Molecular Weight
130.140000
Exact Mass
130.041865
SMILES
C1=CC=C(C=C1)C#CC=O
InChI
InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
InChIKey
IDASOVSVRKONFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.38
TPSA
17.07

LogP / Solubility

WLOGP
1.24
MLOGP
1.08
XLogP3
2
Consensus LogP
1.44
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-2.64

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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