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CAS 117539-14-7 3-Pyridinecarboxaldehyde,1,4-dihydro-1-methyl-(9CI) molecular structure lightbox
CAS RN: 117539-14-7

3-Pyridinecarboxaldehyde,1,4-dihydro-1-methyl-(9CI)

  • Product code: SSC-017400
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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 117539-14-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

117539-14-7 / 1-methyl-4H-pyridine-3-carbaldehyde

1-Methyl-1,4-dihydropyridine-3-carbaldehyde | 3-Pyridinecarboxaldehyde,1,4-dihydro-1-methyl-(9CI) | 1-METHYL-4H-PYRIDINE-3-CARBALDEHYDE

Standard CAS: 117539-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117539-14-7
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
CN1C=CCC(=C1)C=O
InChI
InChI=1S/C7H9NO/c1-8-4-2-3-7(5-8)6-9/h2,4-6H,3H2,1H3
InChIKey
KKPDDSVRUOLJNP-UHFFFAOYSA-N
Synonyms
1-Methyl-1,4-dihydropyridine-3-carbaldehyde 3-Pyridinecarboxaldehyde,1,4-dihydro-1-methyl-(9CI) 1-METHYL-4H-PYRIDINE-3-CARBALDEHYDE SCHEMBL4947252 SCHEMBL5517141

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.67
TPSA
20.31

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.5
Consensus LogP
0.74
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-2.82

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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