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

• ChemBase ID: 49460
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1c(NCC(C)C)ccc(c1)Br
• Canonical SMILES: CC(CNc1ccc(cn1)Br)C
• InChI: InChI=1S/C9H13BrN2/c1-7(2)5-11-9-4-3-8(10)6-12-9/h3-4,6-7H,5H2,1-2H3,(H,11,12)
• InChIKey: NQBZRNWPFRFKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-methylpropyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2-methylpropyl)pyridin-2-amine
• Synonyms: 5-Bromo-N-isobutyl-2-pyridinamine; 5-BroMo-N-isobutylpyridin-2-aMine

Database IDs

• CAS Number: 300394-89-2
• MDL Number: MFCD00956963
• PubChem SID: 162054223
• PubChem CID: 3754614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.751806
• LogD (pH = 7.4): 2.8346906
• Log P: 2.8358648
• Molar Refractivity: 55.7754 cm^3
• Polarizability: 20.703224 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%