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CAS 30980-37-1 1,6-DIPHENOXY-2,4-HEXADIYNE molecular structure lightbox
CAS RN: 30980-37-1

1,6-DIPHENOXY-2,4-HEXADIYNE

  • Product code: SSC-136153
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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: 25g
  • 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 30980-37-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

30980-37-1 / 6-phenoxyhexa-2,4-diynoxybenzene

Standard CAS: 30980-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30980-37-1
Multi CAS
No
Molecular Formula
C18H14O2
Molecular Weight
262.300000
Exact Mass
262.099380
InChI
InChI=1S/C18H14O2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h3-8,11-14H,15-16H2
InChIKey
ZBTRFBNXAKJTBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
79.43
TPSA
18.46

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
4
Consensus LogP
3.31
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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