CAS RN: 535-83-1
Trigonelline
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS535-83-1
- Purity/Analytical Methods: >99.0%
535-83-1 / 1-methylpyridin-1-ium-3-carboxylate
Basic Information
CAS
535-83-1
Multi CAS
Yes
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
InChI
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKey
WWNNZCOKKKDOPX-UHFFFAOYSA-N
Physical Properties
Melting Point
Colorless prisms. MP: 218 °C (decomposes). Very soluble in water. Soluble in alcohol; nearly insoluble in ether, benzene, and chloroform /Trigonelline anhydrous/
Physical Description
Solid
Appearance
Prisms, aqueous, from alcohol + water
State
Solid
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
1.2
Consensus LogP
-0.31
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
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