CAS RN: 1209248-98-5
2-fluoromethylpyridine-6-carboxylic acid methyl ester
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- Product code: starshine_CAS1209248-98-5
- Purity/Analytical Methods: >99.0%
1209248-98-5 / methyl 6-(fluoromethyl)pyridine-2-carboxylate
Methyl 6-(fluoromethyl)picolinate | 2-FLUOROMETHYLPYRIDINE-6-CARBOXYLIC ACID METHYL ESTER | methyl 6-(fluoromethyl)pyridine-2-carboxylate
Basic Information
CAS
1209248-98-5
Multi CAS
No
Molecular Formula
C8H8FNO2
Molecular Weight
169.150000
Exact Mass
169.053907
SMILES
COC(=O)C1=CC=CC(=N1)CF
InChI
InChI=1S/C8H8FNO2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5H2,1H3
InChIKey
LZYNMRGFPSHLQW-UHFFFAOYSA-N
Synonyms
Methyl 6-(fluoromethyl)picolinate
2-FLUOROMETHYLPYRIDINE-6-CARBOXYLIC ACID METHYL ESTER
methyl 6-(fluoromethyl)pyridine-2-carboxylate
MFCD11109900
Methyl6-(fluoromethyl)picolinate
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.39
TPSA
39.19
LogP / Solubility
WLOGP
1.34
MLOGP
1.17
XLogP3
1.2
Consensus LogP
1.24
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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