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CAS 927872-64-8 2-(2-isopropyl-4-Methoxyphenoxy)acetonitrile molecular structure lightbox
CAS RN: 927872-64-8

2-(2-isopropyl-4-Methoxyphenoxy)acetonitrile

  • Product code: SSC-206595
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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 927872-64-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

927872-64-8 / 2-(4-methoxy-2-propan-2-ylphenoxy)acetonitrile

Standard CAS: 927872-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
927872-64-8
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
InChI
InChI=1S/C12H15NO2/c1-9(2)11-8-10(14-3)4-5-12(11)15-7-6-13/h4-5,8-9H,7H2,1-3H3
InChIKey
VYWGSKTVJRQMBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
58.19
TPSA
42.25

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.04

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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