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CAS 3031-68-3 2,4-Hexadiyne-1,6-diol molecular structure lightbox
CAS RN: 3031-68-3

2,4-Hexadiyne-1,6-diol

  • Product code: SSC-134382
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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: ≥99%
  • 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 3031-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥99% 0 Out of Stock Shenzhen Inquiry

3031-68-3 / hexa-2,4-diyne-1,6-diol

Standard CAS: 3031-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3031-68-3
Multi CAS
No
Molecular Formula
C6H6O2
Molecular Weight
110.110000
Exact Mass
110.036779
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
InChIKey
JXMQYKBAZRDVTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
29.72
TPSA
40.46

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.91
XLogP3
-0.7
Consensus LogP
-0.88
Log S (ESOL)
0.12
Class (ESOL)
Highly soluble
Log S (Ali)
0.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.47
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

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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