5-bromo-N-propylpyridin-2-amine

• ChemBase ID: 49281
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: n1c(NCCC)ccc(c1)Br
• Canonical SMILES: CCCNc1ccc(cn1)Br
• InChI: InChI=1S/C8H11BrN2/c1-2-5-10-8-4-3-7(9)6-11-8/h3-4,6H,2,5H2,1H3,(H,10,11)
• InChIKey: HIEGJHDCEBPELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-propylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-propylpyridin-2-amine
• Synonyms: 5-Bromo-N-propyl-2-pyridinamine

Database IDs

• CAS Number: 100379-02-0
• MDL Number: MFCD09743643
• PubChem SID: 162054044
• PubChem CID: 29054796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3863695
• LogD (pH = 7.4): 2.4697106
• Log P: 2.470892
• Molar Refractivity: 51.3038 cm^3
• Polarizability: 18.885132 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false