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CAS 140215-42-5 ethyl 2-(3-(broMoMethyl)phenyl)acetate molecular structure lightbox
CAS RN: 140215-42-5

ethyl 2-(3-(broMoMethyl)phenyl)acetate

  • Product code: SSC-050699
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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: ≥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 140215-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

140215-42-5 / ethyl 2-[3-(bromomethyl)phenyl]acetate

Standard CAS: 140215-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140215-42-5
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
CCOC(=O)CC1=CC(=CC=C1)CBr
InChI
InChI=1S/C11H13BrO2/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12/h3-6H,2,7-8H2,1H3
InChIKey
VZARWHJHIUIKHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
59.41
TPSA
26.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-2.38

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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