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CAS 58775-83-0 1-ETHYNYL-3-PHENOXY-BENZENE molecular structure lightbox
CAS RN: 58775-83-0

1-ETHYNYL-3-PHENOXY-BENZENE

  • Product code: SSC-167093
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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 58775-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

58775-83-0 / 1-ethynyl-3-phenoxybenzene

Standard CAS: 58775-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58775-83-0
Multi CAS
No
Molecular Formula
C14H10O
Molecular Weight
194.230000
Exact Mass
194.073165
InChI
InChI=1S/C14H10O/c1-2-12-7-6-10-14(11-12)15-13-8-4-3-5-9-13/h1,3-11H
InChIKey
RUPJOPCERIEGFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.89
TPSA
9.23

LogP / Solubility

WLOGP
3.46
MLOGP
3.04
XLogP3
3.6
Consensus LogP
3.37
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

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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