2-methoxy-4-[(methylamino)methyl]phenol hydrochloride

• ChemBase ID: 254592
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(c(ccc(c1)CNC)O)OC.Cl
• Canonical SMILES: CNCc1ccc(c(c1)OC)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-10-6-7-3-4-8(11)9(5-7)12-2;/h3-5,10-11H,6H2,1-2H3;1H
• InChIKey: ZJQWMTCPRHENLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(methylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 2-methoxy-4-[(methylamino)methyl]phenol hydrochloride
• Synonyms: 2-methoxy-4-[(methylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD09863319
• PubChem SID: 164310502
• PubChem CID: 45286050

CALCULATED PROPERTIES

• Acid pKa: 10.146002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0904558
• LogD (pH = 7.4): -0.9387099
• Log P: 0.60197127
• 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%