2-(morpholin-4-yl)-2-phenylacetic acid

• ChemBase ID: 14866
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(c1ccccc1)(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C12H15NO3/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-16-9-7-13/h1-5,11H,6-9H2,(H,14,15)
• InChIKey: OZJNQHRPTQSJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-phenylacetic acid
• IUPAC Traditional name: morpholin-4-yl(phenyl)acetic acid
• Synonyms: Morpholin-4-yl-phenyl-acetic acid

Database IDs

• CAS Number: 6342-19-4
• MDL Number: MFCD03419320
• PubChem SID: 160978173
• PubChem CID: 241650

CALCULATED PROPERTIES

• Acid pKa: 3.0144372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6834608
• LogD (pH = 7.4): -1.6416625
• Log P: -0.6406534
• Molar Refractivity: 59.5051 cm^3
• Polarizability: 23.381607 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%