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CAS 105355-25-7 2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester molecular structure lightbox
CAS RN: 105355-25-7

2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester

  • Product code: SSC-007080
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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 105355-25-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

105355-25-7 / methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate

methyl 2-bromo-3-(4-(2-(5-ethylpyridin-2-yl)ethoxy)phenyl)propanoate | Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate | Methyl 2-bromo-3-[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]propanoate

Standard CAS: 105355-25-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105355-25-7
Multi CAS
Yes
Molecular Formula
C19H22BrNO3
Molecular Weight
392.300000
Exact Mass
391.078310
SMILES
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC(C(=O)OC)Br
InChI
InChI=1S/C19H22BrNO3/c1-3-14-4-7-16(21-13-14)10-11-24-17-8-5-15(6-9-17)12-18(20)19(22)23-2/h4-9,13,18H,3,10-12H2,1-2H3
InChIKey
CJQRUDWOZDEKKO-UHFFFAOYSA-N
Synonyms
methyl 2-bromo-3-(4-(2-(5-ethylpyridin-2-yl)ethoxy)phenyl)propanoate Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate Methyl 2-bromo-3-[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]propanoate 2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester methyl 2-bromo-3-(4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl)propionate

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
97.69
TPSA
48.42

LogP / Solubility

WLOGP
3.74
MLOGP
3.32
XLogP3
4.6
Consensus LogP
3.89
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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