ethyl 3-amino-1-methyl-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 112911
• Molecular Formular: C12H12F3N3O2
• Molecular Mass: 287.2377896
• Monoisotopic Mass: 287.0881613
• SMILES: c1(c(c2c(n1C)cc(C(F)(F)F)cn2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)c2c(n1C)cc(cn2)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O2/c1-3-20-11(19)10-8(16)9-7(18(10)2)4-6(5-17-9)12(13,14)15/h4-5H,3,16H2,1-2H3
• InChIKey: DNWQRXKZEHOPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-methyl-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: ethyl 3-amino-1-methyl-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD21605748
• PubChem SID: 162097777
• PubChem CID: 66545094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4427662
• LogD (pH = 7.4): 2.4430666
• Log P: 2.4430704
• Molar Refractivity: 66.8378 cm^3
• Polarizability: 24.987911 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C

Product Information

• Purity: >95%