CAS RN: 1216276-20-8
2-(N-Boc-aminomethyl)-5-(trifluoromethyl)pyridine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1216276-20-8
- Purity/Analytical Methods: >99.0%
1216276-20-8 / tert-butyl N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
Basic Information
CAS
1216276-20-8
Multi CAS
No
Molecular Formula
C12H15F3N2O2
Molecular Weight
276.250000
Exact Mass
276.108562
SMILES
CC(C)(C)OC(=O)NCC1=NC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-9-5-4-8(6-16-9)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18)
InChIKey
KLBRLCPKYUNNEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.31
TPSA
51.22
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
2.3
Consensus LogP
2.73
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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