4-bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 45189
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c12c(c(ncc1Br)OC)[nH]cc2
• Canonical SMILES: COc1ncc(c2c1[nH]cc2)Br
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-7-5(2-3-10-7)6(9)4-11-8/h2-4,10H,1H3
• InChIKey: OHOIMHHFHQTXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 4-bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 4-Bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine

Database IDs

• CAS Number: 425380-37-6
• MDL Number: MFCD11845544
• PubChem SID: 162049952
• PubChem CID: 11806401

CALCULATED PROPERTIES

• Acid pKa: 13.03235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.05975
• LogD (pH = 7.4): 2.0598717
• Log P: 2.0598743
• Molar Refractivity: 49.3871 cm^3
• Polarizability: 19.943201 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175 °C; 174-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%