4-acetylmorpholine-3-carboxylic acid

• ChemBase ID: 242578
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: N1(C(C(=O)O)COCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCOCC1C(=O)O
• InChI: InChI=1S/C7H11NO4/c1-5(9)8-2-3-12-4-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
• InChIKey: RAWHLVROQDNZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylmorpholine-3-carboxylic acid
• IUPAC Traditional name: 4-acetylmorpholine-3-carboxylic acid
• Synonyms: 4-acetylmorpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19691568
• PubChem SID: 164298488
• PubChem CID: 65230625

CALCULATED PROPERTIES

• Acid pKa: 3.6593702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9495542
• LogD (pH = 7.4): -4.432887
• Log P: -1.111497
• Molar Refractivity: 39.1637 cm^3
• Polarizability: 15.484886 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.679

Product Information

• Purity: 95%