3-(morpholin-4-yl)-3-phenylpropanoic acid

• ChemBase ID: 31875
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(CC(=O)O)(N1CCOCC1)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C13H17NO3/c15-13(16)10-12(11-4-2-1-3-5-11)14-6-8-17-9-7-14/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: FDAGJIXXJCVNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)-3-phenylpropanoic acid
• Synonyms: 3-Morpholin-4-yl-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD09035612
• PubChem SID: 160995182
• PubChem CID: 23009124

CALCULATED PROPERTIES

• Acid pKa: 3.6276507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1823918
• LogD (pH = 7.4): -1.3369226
• Log P: -1.1846421
• Molar Refractivity: 64.1294 cm^3
• Polarizability: 25.220625 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false