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CAS 141333-36-0 2-(3-(cyclopentyloxy)-4-Methoxyphenyl)acetonitrile molecular structure lightbox
CAS RN: 141333-36-0

2-(3-(cyclopentyloxy)-4-Methoxyphenyl)acetonitrile

  • Product code: SSC-051687
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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 141333-36-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

141333-36-0 / 2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile

Standard CAS: 141333-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141333-36-0
Multi CAS
No
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
SMILES
COC1=C(C=C(C=C1)CC#N)OC2CCCC2
InChI
InChI=1S/C14H17NO2/c1-16-13-7-6-11(8-9-15)10-14(13)17-12-4-2-3-5-12/h6-7,10,12H,2-5,8H2,1H3
InChIKey
KOIFVFCAXJUKHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
65.2
TPSA
42.25

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.4
Consensus LogP
2.73
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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