3-(morpholin-4-yl)butanoic acid

• ChemBase ID: 31990
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(C(=O)O)C(N1CCOCC1)C
• Canonical SMILES: CC(N1CCOCC1)CC(=O)O
• InChI: InChI=1S/C8H15NO3/c1-7(6-8(10)11)9-2-4-12-5-3-9/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: BQIQQUWARIJQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)butanoic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)butanoic acid
• Synonyms: 3-Morpholin-4-yl-butyric acid; 3-(4-morpholinyl)butanoic acid

Database IDs

• CAS Number: 767240-85-7
• MDL Number: MFCD07364516
• PubChem SID: 160995297
• PubChem CID: 20447262

CALCULATED PROPERTIES

• Acid pKa: 3.6684341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5843015
• LogD (pH = 7.4): -2.6650476
• Log P: -2.583339
• Molar Refractivity: 44.2654 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false