2-methoxy-5-[(methylamino)methyl]phenol

• ChemBase ID: 261929
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(ccc(c1)CNC)OC)O
• Canonical SMILES: CNCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C9H13NO2/c1-10-6-7-3-4-9(12-2)8(11)5-7/h3-5,10-11H,6H2,1-2H3
• InChIKey: WOVANLRZNKFUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(methylamino)methyl]phenol
• IUPAC Traditional name: 2-methoxy-5-[(methylamino)methyl]phenol
• Synonyms: 2-methoxy-5-[(methylamino)methyl]phenol

Database IDs

• CAS Number: 54542-57-3
• MDL Number: MFCD05859186
• PubChem SID: 164317839
• PubChem CID: 1519937

CALCULATED PROPERTIES

• Acid pKa: 9.993997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0247068
• LogD (pH = 7.4): -0.6634902
• Log P: 0.6199291
• Molar Refractivity: 47.7501 cm^3
• Polarizability: 18.654308 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%