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CAS 111914-79-5 ETHYL 2-(4-BROMOPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 111914-79-5

ETHYL 2-(4-BROMOPHENYL)PROPANOATE

  • Product code: SSC-012392
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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 111914-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

111914-79-5 / ethyl 2-(4-bromophenyl)propanoate

ethyl 2-bromo-2-phenylpropanoate | DTXSID10396305 | RefChem:342675

Standard CAS: 111914-79-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111914-79-5
Multi CAS
Yes
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
CCOC(=O)C(C)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H13BrO2/c1-3-14-11(13)8(2)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3
InChIKey
WHNBIRCJWQMENU-UHFFFAOYSA-N
Synonyms
ethyl 2-bromo-2-phenylpropanoate DTXSID10396305 RefChem:342675 DTXCID00347164 2-bromo-2-phenylpropionic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.19
TPSA
26.3

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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