[1-(6-bromopyridin-3-yl)cyclopropyl]methanamine

• ChemBase ID: 814870
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: C(N)C1(CC1)c1cnc(cc1)Br
• Canonical SMILES: NCC1(CC1)c1ccc(nc1)Br
• InChI: InChI=1S/C9H11BrN2/c10-8-2-1-7(5-12-8)9(6-11)3-4-9/h1-2,5H,3-4,6,11H2
• InChIKey: DIKZNHHXEVXHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-bromopyridin-3-yl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(6-bromopyridin-3-yl)cyclopropyl]methanamine
• Synonyms: (1-(6-bromopyridin-3-yl)cyclopropyl)methanamine

Database IDs

• CAS Number: 1060811-50-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5529001
• LogD (pH = 7.4): -0.5316703
• Log P: 1.4235255
• Molar Refractivity: 52.662 cm^3
• Polarizability: 20.334066 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%