methyl 4-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

• ChemBase ID: 802193
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(cc2c(nccc2[nH]1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccnc2Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)7-4-5-6(12-7)2-3-11-8(5)10/h2-4,12H,1H3
• InChIKey: ITZFLYIVVIQWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
• Synonyms: METHYL 4-BROMO-5-AZAINDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 871583-15-2

CALCULATED PROPERTIES

• Acid pKa: 8.879955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7287468
• LogD (pH = 7.4): 1.739397
• Log P: 1.7520881
• Molar Refractivity: 55.3554 cm^3
• Polarizability: 21.954643 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%