6-bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase ID: 289196
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: OC(=O)c1c[nH]c2c1ncc(Br)c2
• Canonical SMILES: Brc1cnc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-6-7(11-2-4)5(3-10-6)8(12)13/h1-3,10H,(H,12,13)
• InChIKey: NYZCINUJMZSSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• Synonyms: 6-Bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 1190319-56-2
• MDL Number: MFCD12963038
• PubChem SID: 180674727
• PubChem CID: 53413034

CALCULATED PROPERTIES

• Acid pKa: 3.6149273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22126478
• LogD (pH = 7.4): -1.6737268
• Log P: 1.5488994
• Molar Refractivity: 49.4946 cm^3
• Polarizability: 19.864986 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%