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

• ChemBase ID: 87319
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1cc2c(cc1)[nH]cc2Br
• Canonical SMILES: Brc1c[nH]c2c1cncc2
• InChI: InChI=1S/C7H5BrN2/c8-6-4-10-7-1-2-9-3-5(6)7/h1-4,10H
• InChIKey: RCDKYXWNDBRDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrrolo[3,2-c]pyridine
• Synonyms: 3-Bromo-1H-pyrrolo[3,2-c]pyridine; 3-Bromo-5-azaindole

Database IDs

• CAS Number: 23612-36-4
• MDL Number: MFCD08690126
• PubChem SID: 162074427
• PubChem CID: 15692030

CALCULATED PROPERTIES

• Acid pKa: 13.227392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.66417116
• LogD (pH = 7.4): 1.2585124
• Log P: 1.623088
• Molar Refractivity: 42.6104 cm^3
• Polarizability: 17.374859 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%