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CAS 17653-93-9 2-(3-METHOXYPHENYL)-2-METHYLPROPANENITRILE molecular structure lightbox
CAS RN: 17653-93-9

2-(3-METHOXYPHENYL)-2-METHYLPROPANENITRILE

  • Product code: SSC-077305
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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 17653-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

17653-93-9 / 2-(3-methoxyphenyl)-2-methylpropanenitrile

Standard CAS: 17653-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17653-93-9
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
SMILES
CC(C)(C#N)C1=CC(=CC=C1)OC
InChI
InChI=1S/C11H13NO/c1-11(2,8-12)9-5-4-6-10(7-9)13-3/h4-7H,1-3H3
InChIKey
YMUMJIHZRRIBPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.63
TPSA
33.02

LogP / Solubility

WLOGP
2.5
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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