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

• ChemBase ID: 14272
• Molecular Formular: C11H16ClNO4
• Molecular Mass: 261.70204
• Monoisotopic Mass: 261.07678568
• SMILES: c1c(c(oc1CN1CCOCC1)C(=O)O)C.Cl
• Canonical SMILES: OC(=O)c1oc(cc1C)CN1CCOCC1.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-8-6-9(16-10(8)11(13)14)7-12-2-4-15-5-3-12;/h6H,2-5,7H2,1H3,(H,13,14);1H
• InChIKey: BQEFURKTNUMUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 3-Methyl-5-morpholin-4-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD01797267
• PubChem SID: 160977579
• PubChem CID: 2876446

CALCULATED PROPERTIES

• Acid pKa: 2.5221403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8420684
• LogD (pH = 7.4): -2.5162635
• Log P: -1.7951219
• Molar Refractivity: 58.241 cm^3
• Polarizability: 22.060974 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