methyl 6-amino-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 88634
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1c2c(cc(c1)N)[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cn2)N
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)8-3-6-7(12-8)2-5(10)4-11-6/h2-4,12H,10H2,1H3
• InChIKey: FLUWEDMGPYMKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 6-amino-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 6-amino-4-azaindole-2-carboxylate

Database IDs

• PubChem SID: 162104635
• PubChem CID: 46779114

CALCULATED PROPERTIES

• Acid pKa: 9.319695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09616468
• LogD (pH = 7.4): 0.32605857
• Log P: 0.33473784
• Molar Refractivity: 51.2188 cm^3
• Polarizability: 20.215828 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