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CAS 114095-56-6 TRANS-ETHYL 2-(M-TOLYL)CYCLOPROPANECARBOXYLATE molecular structure lightbox
CAS RN: 114095-56-6

TRANS-ETHYL 2-(M-TOLYL)CYCLOPROPANECARBOXYLATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260113 500mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-013980
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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 114095-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

114095-56-6 / ethyl 2-(3-methylphenyl)cyclopropane-1-carboxylate

MFCD32642323 | Ethyl (1R,2R)-2-(m-Tolyl)cyclopropanecarboxylate | Ethyl (1S,2S)-2-(m-Tolyl)cyclopropanecarboxylate

Standard CAS: 114095-56-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114095-56-6
Multi CAS
Yes
Molecular Formula
C26H32O4
Molecular Weight
408.500000
Exact Mass
408.230060
SMILES
CCOC(=O)C1CC1C2=CC=CC(=C2)C.CCOC(=O)C1CC1C2=CC=CC(=C2)C
InChI
InChI=1S/2C13H16O2/c2*1-3-15-13(14)12-8-11(12)10-6-4-5-9(2)7-10/h2*4-7,11-12H,3,8H2,1-2H3
InChIKey
VPPQZWNRJSZUQV-UHFFFAOYSA-N
Synonyms
MFCD32642323 Ethyl (1R,2R)-2-(m-Tolyl)cyclopropanecarboxylate Ethyl (1S,2S)-2-(m-Tolyl)cyclopropanecarboxylate SCHEMBL6081536 MFCD32642322

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
117.32
TPSA
52.6

LogP / Solubility

WLOGP
5.32
MLOGP
4.71
XLogP3
5.32
Consensus LogP
5.12
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
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)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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