4-methylmorpholine-2-carboxylic acid

• ChemBase ID: 38253
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C1(C(=O)O)CN(CCO1)C
• Canonical SMILES: CN1CC(OCC1)C(=O)O
• InChI: InChI=1S/C6H11NO3/c1-7-2-3-10-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: LJIYTRWQOOXPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylmorpholine-2-carboxylic acid
• IUPAC Traditional name: 4-methylmorpholine-2-carboxylic acid
• Synonyms: 4-Methyl-morpholine-2-carboxylic acid

Database IDs

• CAS Number: 842949-48-8
• MDL Number: MFCD09997818
• PubChem SID: 161001560
• PubChem CID: 23079674

CALCULATED PROPERTIES

• Acid pKa: 3.0038078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0332603
• LogD (pH = 7.4): -3.2685175
• Log P: -3.0326343
• Molar Refractivity: 34.8925 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false