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

• ChemBase ID: 30644
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: c1(cc(oc1CC)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: CCc1oc(cc1CN1CCOCC1)C(=O)O.Cl
• InChI: InChI=1S/C12H17NO4.ClH/c1-2-10-9(7-11(17-10)12(14)15)8-13-3-5-16-6-4-13;/h7H,2-6,8H2,1H3,(H,14,15);1H
• InChIKey: TYYWEHRWEOQTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506485
• PubChem SID: 160993951
• PubChem CID: 46736433

CALCULATED PROPERTIES

• Acid pKa: 2.719508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5288024
• LogD (pH = 7.4): -2.1666186
• Log P: -1.5020722
• Molar Refractivity: 62.996 cm^3
• Polarizability: 23.888456 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