4-(morpholin-4-yl)-3-nitrobenzoic acid

• ChemBase ID: 48266
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: c1([N+](=O)[O-])c(N2CCOCC2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C11H12N2O5/c14-11(15)8-1-2-9(10(7-8)13(16)17)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: SREBONXEMNOUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)-3-nitrobenzoic acid
• Synonyms: 4-(4-Morpholinyl)-3-nitrobenzoic acid; 4-Morpholin-4-yl-3-nitro-benzoic acid

Database IDs

• CAS Number: 26577-59-3
• MDL Number: MFCD00438745
• PubChem SID: 162053029
• PubChem CID: 3405809

CALCULATED PROPERTIES

• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.337537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27086127
• LogD (pH = 7.4): -1.4749929
• Log P: 1.4603564
• Molar Refractivity: 64.142 cm^3
• Polarizability: 23.144487 Å^3

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.945

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%