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

• ChemBase ID: 54109
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(N)c([nH]c2c1c(cc(n2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1N)c(C)cc(n2)C
• InChI: InChI=1S/C12H15N3O2/c1-4-17-12(16)10-9(13)8-6(2)5-7(3)14-11(8)15-10/h5H,4,13H2,1-3H3,(H,14,15)
• InChIKey: NJIMUKWIUWYZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568289
• PubChem SID: 162058872
• PubChem CID: 49758915

CALCULATED PROPERTIES

• Acid pKa: 13.479462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9421941
• LogD (pH = 7.4): 1.9676142
• Log P: 1.967949
• Molar Refractivity: 65.9247 cm^3
• Polarizability: 24.915308 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%