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

• ChemBase ID: 12817
• Molecular Formular: C11H16ClNO4
• Molecular Mass: 261.70204
• Monoisotopic Mass: 261.07678568
• SMILES: c1(cc(oc1C)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C)CN1CCOCC1.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-8-9(6-10(16-8)11(13)14)7-12-2-4-15-5-3-12;/h6H,2-5,7H2,1H3,(H,13,14);1H
• InChIKey: FZIMAWVOPGCTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801067
• PubChem SID: 160976124
• PubChem CID: 45074812

CALCULATED PROPERTIES

• Acid pKa: 2.7082202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.046333
• LogD (pH = 7.4): -2.697603
• Log P: -2.0174172
• Molar Refractivity: 58.472 cm^3
• Polarizability: 22.062052 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