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CAS 820-54-2 2-Methyl-1,5-hexadien-3-yne molecular structure lightbox
CAS RN: 820-54-2

2-Methyl-1,5-hexadien-3-yne

  • Product code: SSC-190264
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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 820-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

820-54-2 / 2-methylhexa-1,5-dien-3-yne

Standard CAS: 820-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
820-54-2
Multi CAS
No
Molecular Formula
C7H8
Molecular Weight
92.140000
Exact Mass
92.062600
InChI
InChI=1S/C7H8/c1-4-5-6-7(2)3/h4H,1-2H2,3H3
InChIKey
JDIZEHGMNIBSPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
32.79
TPSA
0.0000

LogP / Solubility

WLOGP
1.75
MLOGP
1.53
XLogP3
2.9
Consensus LogP
2.06
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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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