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CAS 36720-94-2 1-Ethynyl-3,5-ditert-butylbenzene molecular structure lightbox
CAS RN: 36720-94-2

1-Ethynyl-3,5-ditert-butylbenzene

  • Product code: SSC-143942
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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 36720-94-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

36720-94-2 / 1,3-ditert-butyl-5-ethynylbenzene

Standard CAS: 36720-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
36720-94-2
Multi CAS
No
Molecular Formula
C16H22
Molecular Weight
214.350000
Exact Mass
214.172151
InChI
InChI=1S/C16H22/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h1,9-11H,2-7H3
InChIKey
WHXDIIFMHKIQIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
Molar refractivity
71.78
TPSA
0.0000

LogP / Solubility

WLOGP
4.26
MLOGP
3.75
XLogP3
5.5
Consensus LogP
4.5
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1

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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