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

• ChemBase ID: 65025
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c1(cnc2c(c1)c(c[nH]2)N)Br
• Canonical SMILES: Brc1cnc2c(c1)c(N)c[nH]2
• InChI: InChI=1S/C7H6BrN3/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,9H2,(H,10,11)
• InChIKey: JMCVFWQJWKRMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine
• Synonyms: 5-Bromo-1H-pyrrolo[3,4-b]pyridin-3-amine

Database IDs

• CAS Number: 507462-51-3
• MDL Number: MFCD17012797
• PubChem SID: 162030764
• PubChem CID: 66521758

CALCULATED PROPERTIES

• Acid pKa: 18.08135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1616125
• LogD (pH = 7.4): 1.161624
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%