2-[(5-bromopyridin-2-yl)amino]-2-methylpropan-1-ol

• ChemBase ID: 49616
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: n1c(NC(CO)(C)C)ccc(c1)Br
• Canonical SMILES: OCC(Nc1ccc(cn1)Br)(C)C
• InChI: InChI=1S/C9H13BrN2O/c1-9(2,6-13)12-8-4-3-7(10)5-11-8/h3-5,13H,6H2,1-2H3,(H,11,12)
• InChIKey: CESZUUDROCEANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-2-yl)amino]-2-methylpropan-1-ol
• IUPAC Traditional name: 2-[(5-bromopyridin-2-yl)amino]-2-methylpropan-1-ol
• Synonyms: 2-[(5-Bromo-2-pyridinyl)amino]-2-methyl-1-propanol; 2-[(5-bromopyridin-2-yl)amino]-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD12184825
• PubChem SID: 162054379
• PubChem CID: 43500209

CALCULATED PROPERTIES

• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.78101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5275341
• LogD (pH = 7.4): 1.5976346
• Log P: 1.5986114
• Molar Refractivity: 57.3805 cm^3
• Polarizability: 21.39373 Å^3

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.054

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%