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CAS 114095-58-8 trans-2-(3-Bromo-phenyl)-cyclopropanecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 114095-58-8

trans-2-(3-Bromo-phenyl)-cyclopropanecarboxylic acid ethyl ester

Product Availability

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260518 1g Out of stock Inquiry
Batchno.20250510 250mg Out of stock Inquiry
  • Product code: SSC-013982
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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: ＞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 114095-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

114095-58-8 / trans-ethyl (1R,2R)-2-(3-bromophenyl)cyclopropane-1-carboxylate

Ethyl (1R,2R)-2-(3-Bromophenyl)cyclopropanecarboxylate | trans-2-(3-Bromo-phenyl)-cyclopropanecarboxylic acid ethyl ester | SCHEMBL4134712

Standard CAS: 114095-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114095-58-8
Multi CAS
Yes
Molecular Formula
C12H13BrO2
Molecular Weight
269.130000
Exact Mass
268.009890
SMILES
CCOC(=O)[C@@H]1C[C@H]1C2=CC(=CC=C2)Br
InChI
InChI=1S/C12H13BrO2/c1-2-15-12(14)11-7-10(11)8-4-3-5-9(13)6-8/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1
InChIKey
FICVJKZHLQIKGN-WDEREUQCSA-N
Synonyms
Ethyl (1R,2R)-2-(3-Bromophenyl)cyclopropanecarboxylate trans-2-(3-Bromo-phenyl)-cyclopropanecarboxylic acid ethyl ester SCHEMBL4134712 FICVJKZHLQIKGN-UHFFFAOYSA-N MFCD32642136

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
61.62
TPSA
26.3

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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