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CAS 149947-09-1 (E)-methyl 3-(4-bromo-2-fluorophenyl)acrylate molecular structure lightbox
CAS RN: 149947-09-1

(E)-methyl 3-(4-bromo-2-fluorophenyl)acrylate

  • Product code: SSC-059883
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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: 5g
  • Available purity: ＞97%
  • 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 149947-09-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

149947-09-1 / methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate

Standard CAS: 149947-09-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149947-09-1
Multi CAS
No
Molecular Formula
C10H8BrFO2
Molecular Weight
259.070000
Exact Mass
257.969170
SMILES
COC(=O)/C=C/C1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C10H8BrFO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+
InChIKey
XRTIKCDGWXFCNF-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.15
TPSA
26.3

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
3
Consensus LogP
2.74
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.33

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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