CAS RN: 445-30-7
homarine
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS445-30-7
- Purity/Analytical Methods: >99.0%
445-30-7 / 1-methylpyridin-1-ium-2-carboxylate
Basic Information
CAS
445-30-7
Multi CAS
Yes
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
InChI
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
InChIKey
BRTLKRNVNFIOPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.95
TPSA
44.01
LogP / Solubility
WLOGP
-1.13
MLOGP
-1
XLogP3
1.5
Consensus LogP
-0.21
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
0.13
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.26
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.36
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
-
4-AMINO-3,5-DINITROBENZOTRIFLUORIDE
- CAS RN: 445-66-9
- Product Code: starshine_CAS445-66-9
- Purity/Analytical method: >99.0%
-
-
-
-
-
4-AMino-2-fluoro-5-nitroanisole[5-Fluoro-4-Methoxy-2-nitroaniline]
- CAS RN: 446-20-8
- Product Code: SSC-152623
![CAS 446-20-8 4-AMino-2-fluoro-5-nitroanisole[5-Fluoro-4-Methoxy-2-nitroaniline] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/446-20-8.gif)