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CAS 21962-47-0 2-CYANO-4-METHOXYBENZALDEHYDE molecular structure lightbox
CAS RN: 21962-47-0

2-CYANO-4-METHOXYBENZALDEHYDE

  • Product code: SSC-105628
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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: ＞97%
  • 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 21962-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

21962-47-0 / 2-formyl-5-methoxybenzonitrile

Standard CAS: 21962-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21962-47-0
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
COC1=CC(=C(C=C1)C=O)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,6H,1H3
InChIKey
KEDMRUNNPUDXOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.1
TPSA
50.09

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
1.1
Consensus LogP
1.23
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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