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CAS 20850-49-1 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile molecular structure lightbox
CAS RN: 20850-49-1

2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile

  • Product code: SSC-098005
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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 20850-49-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

20850-49-1 / 2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile

Standard CAS: 20850-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20850-49-1
Multi CAS
No
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
SMILES
CC(C)C(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
InChIKey
NFXAXMOAVPLEBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
62.74
TPSA
42.25

LogP / Solubility

WLOGP
2.97
MLOGP
2.61
XLogP3
2.5
Consensus LogP
2.69
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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