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CAS 111540-02-4 4-(3,5-DIMETHOXYPHENYL)-1-BUTENE molecular structure lightbox
CAS RN: 111540-02-4

4-(3,5-DIMETHOXYPHENYL)-1-BUTENE

  • Product code: SSC-012212
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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 111540-02-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111540-02-4 / 1-but-3-enyl-3,5-dimethoxybenzene

1-(But-3-en-1-yl)-3,5-dimethoxybenzene | DTXSID50641220 | RefChem:226263

Standard CAS: 111540-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111540-02-4
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
COC1=CC(=CC(=C1)CCC=C)OC
InChI
InChI=1S/C12H16O2/c1-4-5-6-10-7-11(13-2)9-12(8-10)14-3/h4,7-9H,1,5-6H2,2-3H3
InChIKey
WJBLDXKATVPHHS-UHFFFAOYSA-N
Synonyms
1-(But-3-en-1-yl)-3,5-dimethoxybenzene DTXSID50641220 RefChem:226263 DTXCID30591971 4-(3,5-DIMETHOXYPHENYL)-1-BUTENE

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
58.06
TPSA
18.46

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
3.2
Consensus LogP
2.83
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-1.89

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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