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CAS 132145-60-9 ethyl 2-(4-cyanophenyl)cyclopropane-1-carboxylate molecular structure lightbox
CAS RN: 132145-60-9

ethyl 2-(4-cyanophenyl)cyclopropane-1-carboxylate

  • Product code: SSC-039151
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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 132145-60-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

132145-60-9 / trans-ethyl (1R,2R)-2-(4-cyanophenyl)cyclopropane-1-carboxylate

Standard CAS: 132145-60-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132145-60-9
Multi CAS
No
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
SMILES
CCOC(=O)[C@@H]1C[C@H]1C2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H13NO2/c1-2-16-13(15)12-7-11(12)10-5-3-9(8-14)4-6-10/h3-6,11-12H,2,7H2,1H3/t11-,12+/m0/s1
InChIKey
QWCIETZJHLAWCB-NWDGAFQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
58.64
TPSA
50.09

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.45

Drug-likeness / Medicinal Chemistry

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

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