ethyl 3-amino-1,6-dimethyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 61880
• Molecular Formular: C13H14F3N3O2
• Molecular Mass: 301.2643696
• Monoisotopic Mass: 301.10381136
• SMILES: c12c(n(c(c1N)C(=O)OCC)C)nc(cc2C(F)(F)F)C
• Canonical SMILES: CCOC(=O)c1c(N)c2c(n1C)nc(cc2C(F)(F)F)C
• InChI: InChI=1S/C13H14F3N3O2/c1-4-21-12(20)10-9(17)8-7(13(14,15)16)5-6(2)18-11(8)19(10)3/h5H,4,17H2,1-3H3
• InChIKey: MGTGNZHATGTMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1,6-dimethyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1,6-dimethyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 3-amino-1,6-dimethyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD20921605
• PubChem SID: 162027619
• PubChem CID: 66545195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5554025
• LogD (pH = 7.4): 2.556044
• Log P: 2.5560522
• Molar Refractivity: 71.7539 cm^3
• Polarizability: 26.118559 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%