5-bromo-3-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 49952
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: c1(ncc(cc1C)Br)NCc1ncccc1
• Canonical SMILES: Brc1cnc(c(c1)C)NCc1ccccn1
• InChI: InChI=1S/C12H12BrN3/c1-9-6-10(13)7-15-12(9)16-8-11-4-2-3-5-14-11/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: OZZUCBMQMGCJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• Synonyms: 5-Bromo-3-methyl-N-(2-pyridinylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562785
• PubChem SID: 162054715
• PubChem CID: 53410206

CALCULATED PROPERTIES

• Acid pKa: 19.475298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5032551
• LogD (pH = 7.4): 2.690246
• Log P: 2.6932557
• Molar Refractivity: 69.0059 cm^3
• Polarizability: 25.618084 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