5-bromo-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 49979
• Molecular Formular: C11H10BrN3
• Molecular Mass: 264.1212
• Monoisotopic Mass: 263.00580934
• SMILES: n1c(NCc2ccncc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)NCc1ccncc1
• InChI: InChI=1S/C11H10BrN3/c12-10-1-2-11(15-8-10)14-7-9-3-5-13-6-4-9/h1-6,8H,7H2,(H,14,15)
• InChIKey: XHPOIXIFYXNGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(pyridin-4-ylmethyl)pyridin-2-amine
• Synonyms: 5-Bromo-N-(4-pyridinylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11123175
• PubChem SID: 162054742
• PubChem CID: 29561729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9121369
• LogD (pH = 7.4): 2.0956821
• Log P: 2.0983624
• Molar Refractivity: 64.4869 cm^3
• Polarizability: 23.865171 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