2-(4-benzylmorpholin-2-yl)acetic acid

• ChemBase ID: 309116
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(CC(CC(=O)O)OCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO3/c15-13(16)8-12-10-14(6-7-17-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: ZYXIOXNUKBMPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylmorpholin-2-yl)acetic acid
• IUPAC Traditional name: (4-benzylmorpholin-2-yl)acetic acid
• Synonyms: (4-Benzyl-morpholin-2-yl)-acetic acid; (4-benzylmorpholin-2-yl)acetic acid

Database IDs

• CAS Number: 146944-27-6; 135065-71-3
• MDL Number: MFCD04038495

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1712624
• LogD (pH = 7.4): -1.3747948
• Log P: -1.1717899
• Molar Refractivity: 64.1294 cm^3
• Polarizability: 25.221172 Å^3
• Polar Surface Area: 49.77 Å^2
• Acid pKa: 3.9921684
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%