CAS 175203-39-1|methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate|Methyl 4-hydroxy-6-(trifluoromethyl)thieno-[3,4-b]-pyridine-1-carboxylate|methyl 4-hydroxy-2-(trifluoromethyl)...

General Information

Structure

Molecular Formula

C₁₀H₆F₃NO₃S

Molecular Mass

277.2197496

Exact Mass

277.00204872

Charge

InChI

InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,15H,1H3

InChIKey

DFQIXQDYVCVGCQ-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1scc2c1nc(cc2O)C(F)(F)F

Isomeric Smiles

c1c(nc2c(c1O)csc2C(=O)OC)C(F)(F)F

Calculated Properties

JChem

Acid pKa

8.815671

H Acceptors

H Donor

LogD (pH = 5.5)

3.007187

LogD (pH = 7.4)

2.991381

Log P

3.0073924

Molar Refractivity

56.4771

Polarizability

22.013279

Polar Surface Area

59.42

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

Synonyms

Methyl 4-hydroxy-6-(trifluoromethyl)thieno-[3,4-b]-pyridine-1-carboxylatemethyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylateMethyl 4-hydroxy-6-(trifluoromethyl)thieno[3,4-b]pyridine-1-carboxylate 97%Methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

IUPAC Traditional name

methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID