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CAS 162895-00-3 2-Pyridineacetaldehyde,alpha-methyl-(9CI) molecular structure lightbox
CAS RN: 162895-00-3

2-Pyridineacetaldehyde,alpha-methyl-(9CI)

  • Product code: SSC-070413
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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 162895-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

162895-00-3 / 2-pyridin-2-ylpropanal

Standard CAS: 162895-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162895-00-3
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
135.160000
Exact Mass
135.068414
SMILES
CC(C=O)C1=CC=CC=N1
InChI
InChI=1S/C8H9NO/c1-7(6-10)8-4-2-3-5-9-8/h2-7H,1H3
InChIKey
JRVRZALNDCUKBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
38.72
TPSA
29.96

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.56

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
2

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