(2E)-3-[2-(morpholin-4-yl)-5-nitrophenyl]prop-2-enoic acid

• ChemBase ID: 42944
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: [N+](=O)(c1cc(c(N2CCOCC2)cc1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N2O5/c16-13(17)4-1-10-9-11(15(18)19)2-3-12(10)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/b4-1+
• InChIKey: OEJGXBPLQVDBTF-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(morpholin-4-yl)-5-nitrophenyl]prop-2-enoic acid; 3-[2-(morpholin-4-yl)-5-nitrophenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(morpholin-4-yl)-5-nitrophenyl]prop-2-enoic acid; 3-[2-(morpholin-4-yl)-5-nitrophenyl]prop-2-enoic acid
• Synonyms: (E)-3-(2-Morpholino-5-nitrophenyl)-2-propenoic acid; 3-(2-morpholino-5-nitrophenyl)acrylic acid

Database IDs

• MDL Number: MFCD01312989; MFCD06205585
• PubChem SID: 162047707
• PubChem CID: 6155717

CALCULATED PROPERTIES

• Acid pKa: 3.535916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.008493965
• LogD (pH = 7.4): -1.3987314
• Log P: 1.9656138
• Molar Refractivity: 73.8877 cm^3
• Polarizability: 26.625547 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%