methyl 5-amino-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 88628
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: O=C(c1cc2c(ncc(c2)N)[nH]1)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ncc(c2)N
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: KBOWEPWOSHLMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-amino-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 5-amino-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 5-amino-7-azaindole-2-carboxylate

Database IDs

• CAS Number: 952182-18-2
• PubChem SID: 162075550
• PubChem CID: 40152010

CALCULATED PROPERTIES

• Acid pKa: 12.135523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23032764
• LogD (pH = 7.4): 0.31511477
• Log P: 0.31634957
• Molar Refractivity: 51.5434 cm^3
• Polarizability: 19.553051 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant