2-(azepan-1-yl)-5-bromopyridin-3-amine

• ChemBase ID: 53705
• Molecular Formular: C11H16BrN3
• Molecular Mass: 270.16884
• Monoisotopic Mass: 269.05275953
• SMILES: c1(ncc(cc1N)Br)N1CCCCCC1
• Canonical SMILES: Brc1cnc(c(c1)N)N1CCCCCC1
• InChI: InChI=1S/C11H16BrN3/c12-9-7-10(13)11(14-8-9)15-5-3-1-2-4-6-15/h7-8H,1-6,13H2
• InChIKey: VBGIVHVGZHLUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-bromopyridin-3-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-5-bromopyridin-3-amine
• Synonyms: 2-(Azepan-1-yl)-5-bromopyridin-3-amine

Database IDs

• MDL Number: MFCD14600440
• PubChem SID: 162058468
• PubChem CID: 53396473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5485337
• LogD (pH = 7.4): 2.6906586
• Log P: 2.6928363
• Molar Refractivity: 67.7094 cm^3
• Polarizability: 24.808369 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%