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

• ChemBase ID: 88631
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c2c(ccc1)[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccn2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)8-5-7-6(11-8)3-2-4-10-7/h2-5,11H,1H3
• InChIKey: BXBHZLHTTHMUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 1H-pyrrolo[3,2-b]pyridine-2-carboxylate; 2-(Methoxycarbonyl)-1H-pyrrolo[3,2-b]pyridine; Methyl 4-azaindole-2-carboxylate; 4-Azaindole-2-carboxylic acid methyl ester; Methyl 1H-pyrrolo[3,2-b]pyridine-2-carboxylate, 95%; Methyl 4-azaindole-2-carboxylate

Database IDs

• CAS Number: 394223-19-9
• MDL Number: MFCD09743416
• PubChem SID: 162075553
• PubChem CID: 22281776

CALCULATED PROPERTIES

• Acid pKa: 9.460469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0460669
• LogD (pH = 7.4): 1.1586429
• Log P: 1.1636637
• Molar Refractivity: 46.5184 cm^3
• Polarizability: 19.07717 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%