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CAS 767-87-3 1-ETHYNYL-2,3-DIMETHYL-BENZENE molecular structure lightbox
CAS RN: 767-87-3

1-ETHYNYL-2,3-DIMETHYL-BENZENE

  • Product code: SSC-186141
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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 767-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

767-87-3 / 1-ethynyl-2,3-dimethylbenzene

Standard CAS: 767-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
767-87-3
Multi CAS
No
Molecular Formula
C10H10
Molecular Weight
130.190000
Exact Mass
130.078250
InChI
InChI=1S/C10H10/c1-4-10-7-5-6-8(2)9(10)3/h1,5-7H,2-3H3
InChIKey
NFMXTOPFQVKEMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
Molar refractivity
43.85
TPSA
0.0000

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-1.89

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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