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CAS 1140509-00-7 Benzene, 1-ethynyl-2,3,4-triMethoxy- molecular structure lightbox
CAS RN: 1140509-00-7

Benzene, 1-ethynyl-2,3,4-triMethoxy-

  • Product code: SSC-013942
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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 1140509-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1140509-00-7 / 1-ethynyl-2,3,4-trimethoxybenzene

1-ethynyl-2,3,4-trimethoxybenzene | (2,3,4-trimethoxyphenyl)acetylene | SCHEMBL3950306

Standard CAS: 1140509-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1140509-00-7
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
COC1=C(C(=C(C=C1)C#C)OC)OC
InChI
InChI=1S/C11H12O3/c1-5-8-6-7-9(12-2)11(14-4)10(8)13-3/h1,6-7H,2-4H3
InChIKey
FNSAZADLMIBJPZ-UHFFFAOYSA-N
Synonyms
1-ethynyl-2,3,4-trimethoxybenzene (2,3,4-trimethoxyphenyl)acetylene SCHEMBL3950306 2,3,4-trimethoxyphenylacetylene SCHEMBL18245137

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
54.03
TPSA
27.69

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.69

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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