5-bromo-2-(1H-pyrazol-1-yl)pyridin-3-amine

• ChemBase ID: 272013
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: c1(n2nccc2)ncc(cc1N)Br
• Canonical SMILES: Brc1cnc(c(c1)N)n1cccn1
• InChI: InChI=1S/C8H7BrN4/c9-6-4-7(10)8(11-5-6)13-3-1-2-12-13/h1-5H,10H2
• InChIKey: XCYKKNXFSZJUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrazol-1-yl)pyridin-3-amine
• IUPAC Traditional name: 5-bromo-2-(pyrazol-1-yl)pyridin-3-amine
• Synonyms: 5-bromo-2-(1H-pyrazol-1-yl)pyridin-3-amine

Database IDs

• MDL Number: MFCD14600568
• PubChem SID: 164327923
• PubChem CID: 50989648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3756353
• LogD (pH = 7.4): 1.3756756
• Log P: 1.3756762
• Molar Refractivity: 54.8995 cm^3
• Polarizability: 19.858517 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%