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

• ChemBase ID: 287322
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=C(c1cc2c([nH]cc2)cn1)OC
• Canonical SMILES: COC(=O)c1cc2cc[nH]c2cn1
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)5-11-7/h2-5,10H,1H3
• InChIKey: JKZKPRSBRUHIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrolo[2,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: methyl 1H-pyrrolo[2,3-c]pyridine-5-carboxylate
• Synonyms: Methyl 1H-pyrrolo[2,3-c]pyridine-5-carboxylate

Database IDs

• CAS Number: 147071-00-9
• MDL Number: MFCD07778440
• PubChem SID: 180672853
• PubChem CID: 44549263

CALCULATED PROPERTIES

• Acid pKa: 13.42374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0432861
• LogD (pH = 7.4): 1.0436575
• Log P: 1.0436627
• Molar Refractivity: 46.6409 cm^3
• Polarizability: 19.074835 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%