4-phenylmorpholine-2-carboxylic acid

• ChemBase ID: 62371
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1(C(=O)O)CN(c2ccccc2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C11H13NO3/c13-11(14)10-8-12(6-7-15-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
• InChIKey: IFNYQASIGKYJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylmorpholine-2-carboxylic acid
• IUPAC Traditional name: 4-phenylmorpholine-2-carboxylic acid
• Synonyms: 4-Phenyl-morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18381564
• PubChem SID: 162028110
• PubChem CID: 66509715

CALCULATED PROPERTIES

• Acid pKa: 4.077133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11629522
• LogD (pH = 7.4): -1.560972
• Log P: 1.5527288
• Molar Refractivity: 55.391 cm^3
• Polarizability: 21.175266 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false