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CAS 116785-23-0 3-Pyridinecarboxaldehyde,4,6-dimethyl-(9CI) molecular structure lightbox
CAS RN: 116785-23-0

3-Pyridinecarboxaldehyde,4,6-dimethyl-(9CI)

  • Product code: SSC-016701
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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: 0.25g
  • 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 116785-23-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

116785-23-0 / 4,6-dimethylpyridine-3-carbaldehyde

4,6-DIMETHYLNICOTINALDEHYDE | 4,6-DIMETHYLPYRIDINE-3-CARBALDEHYDE | MFCD18251021

Standard CAS: 116785-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116785-23-0
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
135.160000
Exact Mass
135.068414
SMILES
CC1=CC(=NC=C1C=O)C
InChI
InChI=1S/C8H9NO/c1-6-3-7(2)9-4-8(6)5-10/h3-5H,1-2H3
InChIKey
NXNMBOWNWKPVGP-UHFFFAOYSA-N
Synonyms
4,6-DIMETHYLNICOTINALDEHYDE 4,6-DIMETHYLPYRIDINE-3-CARBALDEHYDE MFCD18251021 3-PYRIDINECARBOXALDEHYDE, 4,6-DIMETHYL- 3-Pyridinecarboxaldehyde,4,6-dimethyl-(9CI)

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.1
TPSA
29.96

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.31
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-2.47

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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