5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine hydrochloride

• ChemBase ID: 290146
• Molecular Formular: C7H7BrClN3
• Molecular Mass: 248.50758
• Monoisotopic Mass: 246.95118692
• SMILES: Nc1c[nH]c2ncc(Br)cc12.Cl
• Canonical SMILES: Brc1cnc2c(c1)c(N)c[nH]2.Cl
• InChI: InChI=1S/C7H6BrN3.ClH/c8-4-1-5-6(9)3-11-7(5)10-2-4;/h1-3H,9H2,(H,10,11);1H
• InChIKey: VGHMOUGLZJHWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine hydrochloride
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine hydrochloride
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-amine hydrochloride

Database IDs

• MDL Number: MFCD22494945
• PubChem SID: 180675677
• PubChem CID: 70701095

CALCULATED PROPERTIES

• Acid pKa: 18.08135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1613461
• LogD (pH = 7.4): 1.1616206
• Log P: 1.1616241
• Molar Refractivity: 47.2634 cm^3
• Polarizability: 17.924517 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%