5-bromo-N-butylpyridin-2-amine

• ChemBase ID: 49307
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1c(NCCCC)ccc(c1)Br
• Canonical SMILES: CCCCNc1ccc(cn1)Br
• InChI: InChI=1S/C9H13BrN2/c1-2-3-6-11-9-5-4-8(10)7-12-9/h4-5,7H,2-3,6H2,1H3,(H,11,12)
• InChIKey: NKIGJAVDIHVPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-butylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-butylpyridin-2-amine
• Synonyms: 5-Bromo-N-butyl-2-pyridinamine

Database IDs

• CAS Number: 280116-80-5
• MDL Number: MFCD11123176
• PubChem SID: 162054070
• PubChem CID: 15470038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.830955
• LogD (pH = 7.4): 2.9142795
• Log P: 2.9154606
• Molar Refractivity: 55.9048 cm^3
• Polarizability: 20.703232 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false