2-methyl-3-(morpholin-4-yl)propanoic acid

• ChemBase ID: 113714
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(C(=O)O)(CN1CCOCC1)C
• Canonical SMILES: CC(C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C8H15NO3/c1-7(8(10)11)6-9-2-4-12-5-3-9/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: OGBNXJIZUXXODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(morpholin-4-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(morpholin-4-yl)propanoic acid
• Synonyms: 2-Methyl-3-morpholin-4-ylpropanoic acid hydrochloride; 2-methyl-3-(4-morpholinyl)propanoic acid

Database IDs

• CAS Number: 322725-55-3
• MDL Number: MFCD05884969; MFCD01365867
• PubChem SID: 162100529
• PubChem CID: 652896

CALCULATED PROPERTIES

• Acid pKa: 3.633035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4609883
• LogD (pH = 7.4): -2.5433497
• Log P: -2.4603593
• Molar Refractivity: 44.4211 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.79

Product Information

• Purity: 95+%
• Salt Data: HCl