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CAS 117457-69-9 4-Methoxyphenyl (2E)-2-butenoate molecular structure lightbox
CAS RN: 117457-69-9

4-Methoxyphenyl (2E)-2-butenoate

  • Product code: SSC-017330
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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 117457-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

117457-69-9 / (4-methoxyphenyl) (E)-but-2-enoate

4-METHOXYPHENYL (2E)-BUT-2-ENOATE | (E)-4-Methoxyphenyl 2-Butenoate | 4-Methoxyphenyl (2E)-2-butenoate

Standard CAS: 117457-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117457-69-9
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
C/C=C/C(=O)OC1=CC=C(C=C1)OC
InChI
InChI=1S/C11H12O3/c1-3-4-11(12)14-10-7-5-9(13-2)6-8-10/h3-8H,1-2H3/b4-3+
InChIKey
WSEMYOJGPMROOB-ONEGZZNKSA-N
Synonyms
4-METHOXYPHENYL (2E)-BUT-2-ENOATE (E)-4-Methoxyphenyl 2-Butenoate 4-Methoxyphenyl (2E)-2-butenoate 4-Methoxyphenyl (E)-but-2-enoate MFCD35058530

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
53.44
TPSA
35.53

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.35

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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