4-{[(furan-2-ylmethyl)amino]methyl}-2,6-dimethoxyphenol hydrochloride

• ChemBase ID: 14872
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: c1cc(oc1)CNCc1cc(c(c(c1)OC)O)OC.Cl
• Canonical SMILES: COc1cc(CNCc2ccco2)cc(c1O)OC.Cl
• InChI: InChI=1S/C14H17NO4.ClH/c1-17-12-6-10(7-13(18-2)14(12)16)8-15-9-11-4-3-5-19-11;/h3-7,15-16H,8-9H2,1-2H3;1H
• InChIKey: XZHBUKWARGCBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(furan-2-ylmethyl)amino]methyl}-2,6-dimethoxyphenol hydrochloride
• IUPAC Traditional name: 4-{[(furan-2-ylmethyl)amino]methyl}-2,6-dimethoxyphenol hydrochloride
• Synonyms: 4-{[(Furan-2-ylmethyl)-amino]-methyl}-2,6-dimethoxy-phenol hydrochloride

Database IDs

• MDL Number: MFCD06800778
• PubChem SID: 160978179
• PubChem CID: 24746812

CALCULATED PROPERTIES

• Acid pKa: 9.330494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31528655
• LogD (pH = 7.4): 1.3188299
• Log P: 1.5492399
• Molar Refractivity: 71.2168 cm^3
• Polarizability: 27.644592 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false