(5-bromo-2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methanol

• ChemBase ID: 274738
• Molecular Formular: C14H16BrN3O
• Molecular Mass: 322.20034
• Monoisotopic Mass: 321.04767415
• SMILES: c1(c(cc(cn1)Br)CO)N(CCc1ncccc1)C
• Canonical SMILES: OCc1cc(Br)cnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C14H16BrN3O/c1-18(7-5-13-4-2-3-6-16-13)14-11(10-19)8-12(15)9-17-14/h2-4,6,8-9,19H,5,7,10H2,1H3
• InChIKey: JDVLXBZFQCPIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methanol
• IUPAC Traditional name: (5-bromo-2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methanol
• Synonyms: (5-bromo-2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methanol

Database IDs

• MDL Number: MFCD15503824
• PubChem SID: 164330648
• PubChem CID: 54593346

CALCULATED PROPERTIES

• Acid pKa: 14.547169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0110943
• LogD (pH = 7.4): 2.2801366
• Log P: 2.2847629
• Molar Refractivity: 79.7148 cm^3
• Polarizability: 29.939035 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%