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CAS 77336-36-8 Benzene, 1-ethynyl-2,4-diMethoxy- molecular structure lightbox
CAS RN: 77336-36-8

Benzene, 1-ethynyl-2,4-diMethoxy-

  • Product code: SSC-186870
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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 77336-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

77336-36-8 / 1-ethynyl-2,4-dimethoxybenzene

Standard CAS: 77336-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77336-36-8
Multi CAS
No
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
InChI
InChI=1S/C10H10O2/c1-4-8-5-6-9(11-2)7-10(8)12-3/h1,5-7H,2-3H3
InChIKey
IVORCBKUUYGUOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.48
TPSA
18.46

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
2.6
Consensus LogP
1.92
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.51

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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