3-(2,6-dimethylmorpholin-4-yl)propanoic acid

• ChemBase ID: 17535
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CCC(=O)O)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)CCC(=O)O
• InChI: InChI=1S/C9H17NO3/c1-7-5-10(4-3-9(11)12)6-8(2)13-7/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: LVBUHTVOMGQXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylmorpholin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2,6-dimethylmorpholin-4-yl)propanoic acid
• Synonyms: 3-(2,6-Dimethyl-morpholin-4-yl)-propionic acid

Database IDs

• MDL Number: MFCD06753041
• PubChem SID: 160980842
• PubChem CID: 3163248

CALCULATED PROPERTIES

• Acid pKa: 3.757461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1859307
• LogD (pH = 7.4): -2.2277143
• Log P: -2.1828988
• Molar Refractivity: 48.6842 cm^3
• Polarizability: 19.342733 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