4-(2-phenoxyethyl)morpholine-2-carboxylic acid

• ChemBase ID: 38221
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C1(C(=O)O)CN(CCOc2ccccc2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)CCOc1ccccc1
• InChI: InChI=1S/C13H17NO4/c15-13(16)12-10-14(7-9-18-12)6-8-17-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: YDBVIDWMNBFEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(2-phenoxyethyl)morpholine-2-carboxylic acid
• Synonyms: 4-(2-Phenoxy-ethyl)-morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12028493
• PubChem SID: 161001528
• PubChem CID: 46737095

CALCULATED PROPERTIES

• Acid pKa: 2.7133422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3839663
• LogD (pH = 7.4): -1.81651
• Log P: -1.3760284
• Molar Refractivity: 65.4447 cm^3
• Polarizability: 25.923927 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false