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CAS 1784970-38-2 5-(METHYLTHIO)NICOTINALDEHYDE molecular structure lightbox
CAS RN: 1784970-38-2

5-(METHYLTHIO)NICOTINALDEHYDE

  • Product code: SSC-079280
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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 1784970-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1784970-38-2 / 5-methylsulfanylpyridine-3-carbaldehyde

Standard CAS: 1784970-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1784970-38-2
Multi CAS
No
Molecular Formula
C7H7NOS
Molecular Weight
153.200000
Exact Mass
153.024835
SMILES
CSC1=CN=CC(=C1)C=O
InChI
InChI=1S/C7H7NOS/c1-10-7-2-6(5-9)3-8-4-7/h2-5H,1H3
InChIKey
ZQDIRCHWWQLKBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.41
TPSA
29.96

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
0.8
Consensus LogP
1.28
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-2.51

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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