3-(4-bromopyridin-2-yl)propan-1-amine

• ChemBase ID: 815129
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: C(CCc1nccc(c1)Br)N
• Canonical SMILES: NCCCc1cc(Br)ccn1
• InChI: InChI=1S/C8H11BrN2/c9-7-3-5-11-8(6-7)2-1-4-10/h3,5-6H,1-2,4,10H2
• InChIKey: BOGOIQLNGJBLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromopyridin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-bromopyridin-2-yl)propan-1-amine
• Synonyms: 3-(4-bromopyridin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1060808-85-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7638817
• LogD (pH = 7.4): -1.2391126
• Log P: 1.2572403
• Molar Refractivity: 48.9295 cm^3
• Polarizability: 19.16688 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%