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CAS 17954-12-0 2,2’-(1,3-Propanediyldioxy)bisbenzaldehyde molecular structure lightbox
CAS RN: 17954-12-0

2,2’-(1,3-Propanediyldioxy)bisbenzaldehyde

  • Product code: SSC-079973
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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 17954-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

17954-12-0 / 2-[3-(2-formylphenoxy)propoxy]benzaldehyde

Standard CAS: 17954-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17954-12-0
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
C1=CC=C(C(=C1)C=O)OCCCOC2=CC=CC=C2C=O
InChI
InChI=1S/C17H16O4/c18-12-14-6-1-3-8-16(14)20-10-5-11-21-17-9-4-2-7-15(17)13-19/h1-4,6-9,12-13H,5,10-11H2
InChIKey
QZBZYBGWXUQJMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
79.27
TPSA
52.6

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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