2-(morpholin-4-yl)propanoic acid

• ChemBase ID: 24654
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: N1(C(C(=O)O)C)CCOCC1
• Canonical SMILES: CC(C(=O)O)N1CCOCC1
• InChI: InChI=1S/C7H13NO3/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: WEJKUVSYIGOBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)propanoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)propanoic acid
• Synonyms: 2-(4-morpholinyl)propanoic acid; 2-morpholin-4-ylpropanoic acid hydrochloride; 2-(morpholin-4-yl)propanoic acid; 2-Morpholin-4-ylpropanoic acid

Database IDs

• CAS Number: 89895-81-8
• MDL Number: MFCD06801124; MFCD03821872
• PubChem SID: 160987961
• PubChem CID: 3152565

CALCULATED PROPERTIES

• Acid pKa: 3.0623984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2538366
• LogD (pH = 7.4): -2.9007242
• Log P: -2.2403429
• Molar Refractivity: 39.6411 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.3
• Hydrophobicity(logP): -1.093

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl