6-bromo-1H-pyrazolo[4,3-b]pyridin-3-amine

• ChemBase ID: 54591
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c1(cnc2c(c1)[nH]nc2N)Br
• Canonical SMILES: Brc1cnc2c(c1)[nH]nc2N
• InChI: InChI=1S/C6H5BrN4/c7-3-1-4-5(9-2-3)6(8)11-10-4/h1-2H,(H3,8,10,11)
• InChIKey: GORWCQUHVRKSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-pyrazolo[4,3-b]pyridin-3-amine
• IUPAC Traditional name: 6-bromo-1H-pyrazolo[4,3-b]pyridin-3-amine
• Synonyms: 6-Bromo-1H-pyrazolo[4,3-b]pyridin-3-amine; 6-Bromo-1H-pyrazolo[4,3-b]pyridin-3-amine

Database IDs

• CAS Number: 1211516-09-4
• MDL Number: MFCD08062675
• PubChem SID: 162059354
• PubChem CID: 50989712

CALCULATED PROPERTIES

• Acid pKa: 13.253675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.997952
• LogD (pH = 7.4): 0.9987589
• Log P: 0.99876976
• Molar Refractivity: 46.1809 cm^3
• Polarizability: 17.720219 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H5BrN4

DETAILS

Sigma Aldrich - ADE000066

Other Notes
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