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

• ChemBase ID: 88637
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c2c(ccc1)[nH]cc2C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1nccc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-5-11-7-3-2-4-10-8(6)7/h2-5,11H,1H3
• InChIKey: LFOJQCBWPFHMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952800-39-4
• MDL Number: MFCD09864655
• PubChem SID: 162075558
• PubChem CID: 45073303

CALCULATED PROPERTIES

• Acid pKa: 10.559864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2400638
• LogD (pH = 7.4): 1.243328
• Log P: 1.2436627
• Molar Refractivity: 46.6409 cm^3
• Polarizability: 19.07784 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%