5-(morpholin-4-ylmethyl)-2-phenylfuran-3-carboxylic acid hydrochloride

• ChemBase ID: 11674
• Molecular Formular: C16H18ClNO4
• Molecular Mass: 323.77142
• Monoisotopic Mass: 323.09243574
• SMILES: c1c(c(oc1CN1CCOCC1)c1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cc(oc1c1ccccc1)CN1CCOCC1.Cl
• InChI: InChI=1S/C16H17NO4.ClH/c18-16(19)14-10-13(11-17-6-8-20-9-7-17)21-15(14)12-4-2-1-3-5-12;/h1-5,10H,6-9,11H2,(H,18,19);1H
• InChIKey: UIMNJWRSWDFFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-2-phenylfuran-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-2-phenylfuran-3-carboxylic acid hydrochloride
• Synonyms: 5-Morpholin-4-ylmethyl-2-phenyl-furan-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 435341-95-0
• MDL Number: MFCD06801123
• PubChem SID: 160974981
• PubChem CID: 45074787

CALCULATED PROPERTIES

• Acid pKa: 4.020875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16197366
• LogD (pH = 7.4): -0.9621523
• Log P: -0.16202033
• Molar Refractivity: 78.336 cm^3
• Polarizability: 31.172857 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false