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

• ChemBase ID: 30701
• Molecular Formular: C13H20ClNO4
• Molecular Mass: 289.7552
• Monoisotopic Mass: 289.10808581
• SMILES: c1(cc(oc1CCC)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: CCCc1oc(cc1CN1CCOCC1)C(=O)O.Cl
• InChI: InChI=1S/C13H19NO4.ClH/c1-2-3-11-10(8-12(18-11)13(15)16)9-14-4-6-17-7-5-14;/h8H,2-7,9H2,1H3,(H,15,16);1H
• InChIKey: HVEPORYTMFMNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06002520
• PubChem SID: 160994008
• PubChem CID: 2968710

CALCULATED PROPERTIES

• Acid pKa: 2.7292697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0766562
• LogD (pH = 7.4): -1.7370248
• Log P: -1.0461408
• Molar Refractivity: 67.597 cm^3
• Polarizability: 25.717678 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false