{5-[(methylamino)methyl]furan-2-yl}methanol

• ChemBase ID: 173275
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: c1(ccc(o1)CNC)CO
• Canonical SMILES: CNCc1ccc(o1)CO
• InChI: InChI=1S/C7H11NO2/c1-8-4-6-2-3-7(5-9)10-6/h2-3,8-9H,4-5H2,1H3
• InChIKey: YNROOCMHXMKDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(methylamino)methyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(methylamino)methyl]furan-2-yl}methanol
• Synonyms: [5-[(Methylamino)methyl]-2-furanyl]methanol; 5-[(Methylamino)methyl]-2-furanmethanol

Database IDs

• CAS Number: 66357-60-6
• PubChem SID: 164229185
• PubChem CID: 14671747

CALCULATED PROPERTIES

• Acid pKa: 13.726128
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9348476
• LogD (pH = 7.4): -1.2203803
• Log P: -0.25550735
• Molar Refractivity: 38.3903 cm^3
• Polarizability: 14.86327 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Red Oil

DETAILS

Toronto Research Chemicals - M286895

Ranitidine intermediate.