2-(2,6-dimethylmorpholin-4-yl)propanoic acid

• ChemBase ID: 25180
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(C(C(=O)O)C)CC(OC(C1)C)C
• Canonical SMILES: CC(C(=O)O)N1CC(C)OC(C1)C
• InChI: InChI=1S/C9H17NO3/c1-6-4-10(5-7(2)13-6)8(3)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)
• InChIKey: MXAGXWIBRZPNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylmorpholin-4-yl)propanoic acid
• IUPAC Traditional name: 2-(2,6-dimethylmorpholin-4-yl)propanoic acid
• Synonyms: 2-(2,6-Dimethylmorpholin-4-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09717591
• PubChem SID: 160988487
• PubChem CID: 22683112

CALCULATED PROPERTIES

• Acid pKa: 3.3039591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5851996
• LogD (pH = 7.4): -1.9484805
• Log P: -1.5848998
• Molar Refractivity: 48.4787 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false