3-bromo-5-methoxy-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 89120
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: n1cc2c(cc1OC)c(c[nH]2)Br
• Canonical SMILES: COc1cc2c(Br)c[nH]c2cn1
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-2-5-6(9)3-10-7(5)4-11-8/h2-4,10H,1H3
• InChIKey: HSLZMAWJHILVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 3-bromo-5-methoxy-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 3-Bromo-5-methoxy-1H-pyrrolo[2,3-c]pyridine; 3-Bromo-5-methoxy-6-azaindole

Database IDs

• CAS Number: 1204298-60-1
• PubChem SID: 162076004
• PubChem CID: 53405712

CALCULATED PROPERTIES

• Acid pKa: 13.4532175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0598054
• LogD (pH = 7.4): 2.059873
• Log P: 2.0598743
• Molar Refractivity: 49.3871 cm^3
• Polarizability: 19.93701 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant