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

• ChemBase ID: 45180
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c12c(c(ncc1Br)Cl)[nH]cc2
• Canonical SMILES: Brc1cnc(c2c1cc[nH]2)Cl
• InChI: InChI=1S/C7H4BrClN2/c8-5-3-11-7(9)6-4(5)1-2-10-6/h1-3,10H
• InChIKey: PIXLSAWNYQEIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 425380-38-7
• MDL Number: MFCD11848529
• PubChem SID: 162049943
• PubChem CID: 11031723

CALCULATED PROPERTIES

• Acid pKa: 12.886168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4473078
• LogD (pH = 7.4): 2.4473085
• Log P: 2.44731
• Molar Refractivity: 48.4765 cm^3
• Polarizability: 19.401457 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 231 °C; 230-231°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%