[email protected]
CAS 81418-03-3 1-(3-Pyridinyl)-1-hexanone molecular structure lightbox
CAS RN: 81418-03-3

1-(3-Pyridinyl)-1-hexanone

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS81418-03-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

81418-03-3 / 1-pyridin-3-ylhexan-1-one

Standard CAS: 81418-03-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81418-03-3
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
InChI
InChI=1S/C11H15NO/c1-2-3-4-7-11(13)10-6-5-8-12-9-10/h5-6,8-9H,2-4,7H2,1H3
InChIKey
OGQXWVNTTGSIKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
52.71
TPSA
29.96

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.3
Consensus LogP
2.55
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly 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)
-1.78

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