5-bromo-N-(furan-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 49694
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1c(NCc2occc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)NCc1ccco1
• InChI: InChI=1S/C10H9BrN2O/c11-8-3-4-10(12-6-8)13-7-9-2-1-5-14-9/h1-6H,7H2,(H,12,13)
• InChIKey: WBMQFQWLPAKPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(furan-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(furan-2-ylmethyl)pyridin-2-amine
• Synonyms: N-(5-Bromo-2-pyridinyl)-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD11116385
• PubChem SID: 162054457
• PubChem CID: 28541636

CALCULATED PROPERTIES

• Acid pKa: 18.547932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3029838
• LogD (pH = 7.4): 2.3752713
• Log P: 2.3762815
• Molar Refractivity: 59.0347 cm^3
• Polarizability: 21.710985 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false