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

• ChemBase ID: 22028
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)11-4-3-10(13(16)17)5-12(11)15(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
• InChIKey: MTYJFJLVTITZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylmorpholin-4-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(2,6-dimethylmorpholin-4-yl)-3-nitrobenzoic acid
• Synonyms: 4-(2,6-Dimethylmorpholin-4-yl)-3-nitrobenzoic acid; 4-(4-Carboxy-2-nitrophenyl)-2,6-dimethylmorpholine; 5-Carboxy-2-(2,6-dimethylmorpholin-4-yl)nitrobenzene

Database IDs

• CAS Number: 942474-64-8
• MDL Number: MFCD08692433
• PubChem SID: 160985335
• PubChem CID: 43176710

CALCULATED PROPERTIES

• Acid pKa: 4.3368196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1033435
• LogD (pH = 7.4): -0.6423766
• Log P: 2.2935064
• Molar Refractivity: 72.9796 cm^3
• Polarizability: 26.784105 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

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