CAS RN: 40522-46-1
2-Heptylquinoline-4(1H)-one
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS40522-46-1
- Purity/Analytical Methods: >99.0%
40522-46-1 / 2-heptyl-1H-quinolin-4-one
Basic Information
CAS
40522-46-1
Multi CAS
Yes
Molecular Formula
C16H21NO
Molecular Weight
243.340000
Exact Mass
243.162314
InChI
InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
InChIKey
UYRHHBXYXSYGHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
77.03
TPSA
32.86
LogP / Solubility
WLOGP
4.04
MLOGP
3.56
XLogP3
4.9
Consensus LogP
4.17
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
7-Nitro-5-(trifluoromethyl)-2-Benzothiazolecarboxamide 3-oxide
- CAS RN: 40533-25-3
- Product Code: starshine_CAS40533-25-3
- Purity/Analytical method: >99.0%
-
-
5-METHYL-1 H-PYRAZOLE-3-CARBOXYLIC ACID HYDRAZIDE
- CAS RN: 40535-14-6
- Product Code: SSC-148795
-
N’-[2-(dimethylamino)ethyl]-N,N-dimethylethylenediamine
- CAS RN: 40538-81-6
- Product Code: SSC-148797
![CAS 40538-81-6 N’-[2-(dimethylamino)ethyl]-N,N-dimethylethylenediamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40538-81-6.gif)