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

• ChemBase ID: 49953
• Molecular Formular: C11H10BrN3
• Molecular Mass: 264.1212
• Monoisotopic Mass: 263.00580934
• SMILES: n1c(NCc2ncccc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C11H10BrN3/c12-9-4-5-11(14-7-9)15-8-10-3-1-2-6-13-10/h1-7H,8H2,(H,14,15)
• InChIKey: PRHOYRJQWUQGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(pyridin-2-ylmethyl)pyridin-2-amine
• Synonyms: 5-Bromo-N-(2-pyridinylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11122322
• PubChem SID: 162054716
• PubChem CID: 29551297

CALCULATED PROPERTIES

• Acid pKa: 18.879698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1010482
• LogD (pH = 7.4): 2.178752
• Log P: 2.1798344
• Molar Refractivity: 63.9647 cm^3
• Polarizability: 23.866152 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false