3-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 43301
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c12c([nH]cc1Br)ncc(c2)Cl
• Canonical SMILES: Clc1cnc2c(c1)c(Br)c[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-6-3-11-7-5(6)1-4(9)2-10-7/h1-3H,(H,10,11)
• InChIKey: MWDJROWZDUZXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-5-chloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 866546-09-0
• MDL Number: MFCD11100204
• PubChem SID: 162048064
• PubChem CID: 27282722

CALCULATED PROPERTIES

• Acid pKa: 13.8543215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5945334
• LogD (pH = 7.4): 2.5945938
• Log P: 2.5945947
• Molar Refractivity: 47.3678 cm^3
• Polarizability: 18.729511 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C; 240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%