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

• ChemBase ID: 49537
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: n1c(c(cc(c1)Br)C)NCCCO
• Canonical SMILES: OCCCNc1ncc(cc1C)Br
• InChI: InChI=1S/C9H13BrN2O/c1-7-5-8(10)6-12-9(7)11-3-2-4-13/h5-6,13H,2-4H2,1H3,(H,11,12)
• InChIKey: BYJZDSBJHJMJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562526
• PubChem SID: 162054300
• PubChem CID: 53409460

CALCULATED PROPERTIES

• Acid pKa: 15.9330635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2680607
• LogD (pH = 7.4): 1.4714514
• Log P: 1.4748408
• Molar Refractivity: 58.2301 cm^3
• Polarizability: 21.324118 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false