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CAS 1432754-28-3 5-(4-methoxybenzyloxy)-2-ethynyl-1,3-difluorobenzene molecular structure lightbox
CAS RN: 1432754-28-3

5-(4-methoxybenzyloxy)-2-ethynyl-1,3-difluorobenzene

  • Product code: SSC-054676
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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 1432754-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1432754-28-3 / 2-ethynyl-1,3-difluoro-5-[(4-methoxyphenyl)methoxy]benzene

Standard CAS: 1432754-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1432754-28-3
Multi CAS
No
Molecular Formula
C16H12F2O2
Molecular Weight
274.260000
Exact Mass
274.080536
SMILES
COC1=CC=C(C=C1)COC2=CC(=C(C(=C2)F)C#C)F
InChI
InChI=1S/C16H12F2O2/c1-3-14-15(17)8-13(9-16(14)18)20-10-11-4-6-12(19-2)7-5-11/h1,4-9H,10H2,2H3
InChIKey
HOVHGNMJKMEESN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
71.62
TPSA
18.46

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
3.8
Consensus LogP
3.48
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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)
-1.88

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
1.5

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