ethyl 3-amino-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 61882
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(n(c2c(c1N)cccn2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)c2c(n1C)nccc2
• InChI: InChI=1S/C11H13N3O2/c1-3-16-11(15)9-8(12)7-5-4-6-13-10(7)14(9)2/h4-6H,3,12H2,1-2H3
• InChIKey: DQURKRQUKCMFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 3-amino-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Ethyl 3-amino-1-methyl-1H-pyrrolo-[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 181283-92-1
• MDL Number: MFCD15529042
• PubChem SID: 162027621
• PubChem CID: 66545190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5463761
• LogD (pH = 7.4): 1.5468278
• Log P: 1.5468336
• Molar Refractivity: 61.1887 cm^3
• Polarizability: 23.152227 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%