2-[(5-bromo-3-methylpyridin-2-yl)amino]-2-methylpropan-1-ol

• ChemBase ID: 49615
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: c1(ncc(cc1C)Br)NC(CO)(C)C
• Canonical SMILES: OCC(Nc1ncc(cc1C)Br)(C)C
• InChI: InChI=1S/C10H15BrN2O/c1-7-4-8(11)5-12-9(7)13-10(2,3)6-14/h4-5,14H,6H2,1-3H3,(H,12,13)
• InChIKey: RWOGSMMGESYIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-3-methylpyridin-2-yl)amino]-2-methylpropan-1-ol
• IUPAC Traditional name: 2-[(5-bromo-3-methylpyridin-2-yl)amino]-2-methylpropan-1-ol
• Synonyms: 2-[(5-Bromo-3-methyl-2-pyridinyl)amino]-2-methyl-1-propanol

Database IDs

• MDL Number: MFCD13562577
• PubChem SID: 162054378
• PubChem CID: 53408831

CALCULATED PROPERTIES

• Acid pKa: 14.781019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9337142
• LogD (pH = 7.4): 2.1092186
• Log P: 2.1120327
• Molar Refractivity: 62.4217 cm^3
• Polarizability: 23.138369 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false