5-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 30197
• Molecular Formular: C10H14ClNO4
• Molecular Mass: 247.67546
• Monoisotopic Mass: 247.06113561
• SMILES: c1(oc(cc1)CN1CCOCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(o1)CN1CCOCC1.Cl
• InChI: InChI=1S/C10H13NO4.ClH/c12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11;/h1-2H,3-7H2,(H,12,13);1H
• InChIKey: GEBQZDRKYOTBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00573793
• PubChem SID: 160993504
• PubChem CID: 5331361

CALCULATED PROPERTIES

• Acid pKa: 2.6628172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3075612
• LogD (pH = 7.4): -3.026553
• Log P: -2.2563953
• Molar Refractivity: 53.1998 cm^3
• Polarizability: 20.309675 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false