4-[(methylamino)methyl]quinolin-2-ol

• ChemBase ID: 17405
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c12c(nc(cc1CNC)O)cccc2
• Canonical SMILES: CNCc1cc(O)nc2c1cccc2
• InChI: InChI=1S/C11H12N2O/c1-12-7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
• InChIKey: OWJYWDRFQHCJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylamino)methyl]quinolin-2-ol
• IUPAC Traditional name: 4-[(methylamino)methyl]quinolin-2-ol
• Synonyms: 4-Methylaminomethyl-quinolin-2-ol; 4-((methylamino)methyl)quinolin-2-ol

Database IDs

• MDL Number: MFCD05667933
• PubChem SID: 160980712
• PubChem CID: 1425289

CALCULATED PROPERTIES

• Acid pKa: 11.302306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1621265
• LogD (pH = 7.4): 0.06595075
• Log P: 1.8754928
• Molar Refractivity: 55.5217 cm^3
• Polarizability: 22.801773 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false