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CAS 220189-83-3 2-Propenal,3-(6-methyl-2-pyridinyl)-,(2E)-(9CI) molecular structure lightbox
CAS RN: 220189-83-3

2-Propenal,3-(6-methyl-2-pyridinyl)-,(2E)-(9CI)

  • Product code: SSC-105912
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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 220189-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

220189-83-3 / (E)-3-(6-methyl-2-pyridinyl)prop-2-enal

Standard CAS: 220189-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220189-83-3
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
CC1=NC(=CC=C1)/C=C/C=O
InChI
InChI=1S/C9H9NO/c1-8-4-2-5-9(10-8)6-3-7-11/h2-7H,1H3/b6-3+
InChIKey
RFEDEDJHWVBGSU-ZZXKWVIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.07
TPSA
29.96

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.2
Consensus LogP
1.4
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.48

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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