5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoic acid

• ChemBase ID: 22513
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: C(=O)(c1c(ccc(c1)N1CC(OC(C1)C)C)[N+](=O)[O-])O
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)10-3-4-12(15(18)19)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
• InChIKey: VWTUGTCIUKZKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoic acid
• Synonyms: 5-(2,6-Dimethylmorpholin-4-yl)-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09743728
• PubChem SID: 160985820
• PubChem CID: 43176711

CALCULATED PROPERTIES

• Acid pKa: 2.9730878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1935348
• LogD (pH = 7.4): -1.1841942
• Log P: 2.2935064
• Molar Refractivity: 72.9796 cm^3
• Polarizability: 26.785866 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false