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

• ChemBase ID: 71036
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: [nH]1c2c(c(c1)Br)ccnc2Cl
• Canonical SMILES: Brc1c[nH]c2c1ccnc2Cl
• InChI: InChI=1S/C7H4BrClN2/c8-5-3-11-6-4(5)1-2-10-7(6)9/h1-3,11H
• InChIKey: OIJZBNOCPJWYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12963294
• PubChem SID: 162036742
• PubChem CID: 53412603

CALCULATED PROPERTIES

• Acid pKa: 12.3067875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4473069
• LogD (pH = 7.4): 2.4473047
• Log P: 2.44731
• Molar Refractivity: 48.4765 cm^3
• Polarizability: 19.399317 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 290 °C; 284-290°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%