2-{[(furan-2-ylmethyl)amino]methyl}phenol

• ChemBase ID: 232460
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(occc1)CNCc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CNCc1ccco1
• InChI: InChI=1S/C12H13NO2/c14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11/h1-7,13-14H,8-9H2
• InChIKey: SAVJAEPQZMRVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(furan-2-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(furan-2-ylmethyl)amino]methyl}phenol
• Synonyms: 2-{[(Furan-2-ylmethyl)-amino]-methyl}-phenol

Database IDs

• CAS Number: 70301-50-7
• MDL Number: MFCD04621458
• PubChem SID: 164288370
• PubChem CID: 2393469

CALCULATED PROPERTIES

• Acid pKa: 8.036845
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6646577
• LogD (pH = 7.4): 1.0090164
• Log P: 1.4351256
• Molar Refractivity: 58.2904 cm^3
• Polarizability: 22.59258 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%