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

• ChemBase ID: 277622
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: N1(CC(CC(=O)O)OCC1)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)CC1OCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/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);1H
• InChIKey: BEMGAPHATGFVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylmorpholin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: (4-benzylmorpholin-2-yl)acetic acid hydrochloride
• Synonyms: 2-(4-benzylmorpholin-2-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11506163
• PubChem SID: 164333532
• PubChem CID: 53534937

CALCULATED PROPERTIES

• Acid pKa: 3.9921684
• 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
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.63

Product Information

• Purity: 95%