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CAS 80916-57-0 1-Ethynyl-2,3,4,5,6-pentamethylbenzene molecular structure lightbox
CAS RN: 80916-57-0

1-Ethynyl-2,3,4,5,6-pentamethylbenzene

  • Product code: SSC-189539
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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 80916-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

80916-57-0 / 1-ethynyl-2,3,4,5,6-pentamethylbenzene

Standard CAS: 80916-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80916-57-0
Multi CAS
No
Molecular Formula
C13H16
Molecular Weight
172.270000
Exact Mass
172.125201
InChI
InChI=1S/C13H16/c1-7-13-11(5)9(3)8(2)10(4)12(13)6/h1H,2-6H3
InChIKey
RZVXDUDEUGZAHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
Molar refractivity
58.06
TPSA
0.0000

LogP / Solubility

WLOGP
3.21
MLOGP
2.82
XLogP3
4
Consensus LogP
3.34
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-1.49

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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