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CAS 1891-11-8 2-(2,4-Dimethoxyphenyl)acetonitrile molecular structure lightbox
CAS RN: 1891-11-8

2-(2,4-Dimethoxyphenyl)acetonitrile

  • Product code: SSC-088203
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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 1891-11-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1891-11-8 / 2-(2,4-dimethoxyphenyl)acetonitrile

Standard CAS: 1891-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1891-11-8
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
COC1=CC(=C(C=C1)CC#N)OC
InChI
InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)10(7-9)13-2/h3-4,7H,5H2,1-2H3
InChIKey
RWELXDIUDWWGKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.86
TPSA
42.25

LogP / Solubility

WLOGP
1.77
MLOGP
1.55
XLogP3
2.1
Consensus LogP
1.81
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-2.54

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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