2-(morpholin-4-ylmethyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 13155
• Molecular Formular: C10H14ClNO4
• Molecular Mass: 247.67546
• Monoisotopic Mass: 247.06113561
• SMILES: c1c(c(oc1)CN1CCOCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccoc1CN1CCOCC1.Cl
• InChI: InChI=1S/C10H13NO4.ClH/c12-10(13)8-1-4-15-9(8)7-11-2-5-14-6-3-11;/h1,4H,2-3,5-7H2,(H,12,13);1H
• InChIKey: KXZZDNDHBYSHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03712078
• PubChem SID: 160976462
• PubChem CID: 44782368

CALCULATED PROPERTIES

• Acid pKa: 3.7198687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7159103
• LogD (pH = 7.4): -2.5315027
• Log P: -1.7016393
• Molar Refractivity: 53.3223 cm^3
• Polarizability: 20.306938 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