5-bromo-N-(furan-2-ylmethyl)-3-methylpyridin-2-amine

• ChemBase ID: 49693
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: c1(ncc(cc1C)Br)NCc1occc1
• Canonical SMILES: Brc1cnc(c(c1)C)NCc1ccco1
• InChI: InChI=1S/C11H11BrN2O/c1-8-5-9(12)6-13-11(8)14-7-10-3-2-4-15-10/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: XIWUNSYCLHHPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(furan-2-ylmethyl)-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(furan-2-ylmethyl)-3-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD13562617
• PubChem SID: 162054456
• PubChem CID: 53410728

CALCULATED PROPERTIES

• Acid pKa: 19.128769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7065473
• LogD (pH = 7.4): 2.8867939
• Log P: 2.8897028
• Molar Refractivity: 64.0759 cm^3
• Polarizability: 23.455381 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