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CAS 117428-49-6 (E)-3-Methoxy-2-(2-broMoMethylphenyl)propenoic acid Methyl ester molecular structure lightbox
CAS RN: 117428-49-6

(E)-3-Methoxy-2-(2-broMoMethylphenyl)propenoic acid Methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250619 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-017298
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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: 0.1g, 0.25g, 1g, 5g
  • 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 117428-49-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

117428-49-6 / methyl (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate

(E)-methyl 2-(2-(bromomethyl)phenyl)-3-methoxyacrylate | MFCD16038453 | (E)-3-Methoxy-2-(2-broMoMethylphenyl)propenoic acid Methyl ester

Standard CAS: 117428-49-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117428-49-6
Multi CAS
Yes
Molecular Formula
C12H13BrO3
Molecular Weight
285.130000
Exact Mass
284.004810
SMILES
CO/C=C(\C1=CC=CC=C1CBr)/C(=O)OC
InChI
InChI=1S/C12H13BrO3/c1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13/h3-6,8H,7H2,1-2H3/b11-8+
InChIKey
MGUDGDSNHPKOLL-DHZHZOJOSA-N
Synonyms
(E)-methyl 2-(2-(bromomethyl)phenyl)-3-methoxyacrylate MFCD16038453 (E)-3-Methoxy-2-(2-broMoMethylphenyl)propenoic acid Methyl ester Methyl (E)-2-[2-(Bromomethyl)phenyl]-3-methoxyacrylate Methyl 2-(2-bromomethylphenyl)-3-methoxyacrylate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
66.08
TPSA
35.53

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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