[email protected]
CAS 113118-84-6 3-Phenylpyridine-5-carboxaldehyde molecular structure lightbox
CAS RN: 113118-84-6

3-Phenylpyridine-5-carboxaldehyde

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS113118-84-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

113118-84-6 / 5-phenylpyridine-3-carbaldehyde

5-Phenylnicotinaldehyde | 3-Phenylpyridine-5-carboxaldehyde | 5-phenylpyridine-3-carbaldehyde

Standard CAS: 113118-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113118-84-6
Multi CAS
No
Molecular Formula
C12H9NO
Molecular Weight
183.210000
Exact Mass
183.068414
SMILES
C1=CC=C(C=C1)C2=CN=CC(=C2)C=O
InChI
InChI=1S/C12H9NO/c14-9-10-6-12(8-13-7-10)11-4-2-1-3-5-11/h1-9H
InChIKey
ACFVOZGSDCHVGJ-UHFFFAOYSA-N
Synonyms
5-Phenylnicotinaldehyde 3-Phenylpyridine-5-carboxaldehyde 5-phenylpyridine-3-carbaldehyde 5-Phenylpyridine-3-carboxaldehyde 3-Pyridinecarboxaldehyde, 5-phenyl-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.06
TPSA
29.96

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
1.9
Consensus LogP
2.24
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

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

Customers Also Viewed

Get In Touch

Contact Us