![CAS 1185317-13-8 2-[(Piperidin-4-ylMethyl)-aMino]-nicotinic acid Methyl ester coMpoundwith trifluoro-acetic acid, 98+% C15H20F3N3O4, MW: 363.34 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1185317-13-8.gif)
CAS RN: 1185317-13-8
2-[(Piperidin-4-ylMethyl)-aMino]-nicotinic acid Methyl ester coMpoundwith trifluoro-acetic acid, 98+% C15H20F3N3O4, MW: 363.34
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251014 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1185317-13-8
- Purity/Analytical Methods: >99.0%
1185317-13-8 / methyl 2-(piperidin-4-ylmethylamino)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
Methyl 2-((piperidin-4-ylmethyl)amino)nicotinate 2,2,2-trifluoroacetate | 2-[(Piperidin-4-ylmethyl)-amino]-nicotinicacidmethylester trifluoro-acetic acid | methyl 2-(piperidin-4-ylmethylamino)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
Basic Information
CAS
1185317-13-8
Multi CAS
No
Molecular Formula
C15H20F3N3O4
Molecular Weight
363.330000
Exact Mass
363.140591
SMILES
COC(=O)C1=C(N=CC=C1)NCC2CCNCC2.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C13H19N3O2.C2HF3O2/c1-18-13(17)11-3-2-6-15-12(11)16-9-10-4-7-14-8-5-10;3-2(4,5)1(6)7/h2-3,6,10,14H,4-5,7-9H2,1H3,(H,15,16);(H,6,7)
InChIKey
FQDYSKMZJNNPKL-UHFFFAOYSA-N
Synonyms
Methyl 2-((piperidin-4-ylmethyl)amino)nicotinate 2,2,2-trifluoroacetate
2-[(Piperidin-4-ylmethyl)-amino]-nicotinicacidmethylester trifluoro-acetic acid
methyl 2-(piperidin-4-ylmethylamino)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
DTXSID70671448
C15H20F3N3O4
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
83.35
TPSA
100.55
LogP / Solubility
WLOGP
1.91
MLOGP
1.7
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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