4-benzylmorpholine-2-carboxylic acid

• ChemBase ID: 293648
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: O=C(C1CN(Cc2ccccc2)CCO1)O
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO3/c14-12(15)11-9-13(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
• InChIKey: UJDWIUOGWSDEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylmorpholine-2-carboxylic acid
• IUPAC Traditional name: 4-benzylmorpholine-2-carboxylic acid
• Synonyms: 4-Benzyl-2-morpholinecarboxylic acid; 4-Benzyl-morpholine-2-carboxylic acid

Database IDs

• CAS Number: 769087-80-1
• PubChem SID: 180679179
• PubChem CID: 2776353

CALCULATED PROPERTIES

• Acid pKa: 3.107648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2988372
• LogD (pH = 7.4): -1.5454015
• Log P: -1.2986772
• Molar Refractivity: 59.5051 cm^3
• Polarizability: 23.383488 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%