2-(morpholin-4-yl)-5-nitrobenzoic acid

• ChemBase ID: 22135
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: c1c(cc(c(c1)N1CCOCC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5/c14-11(15)9-7-8(13(16)17)1-2-10(9)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: MRCONLVSTRNJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-nitrobenzoic acid
• Synonyms: 2-Morpholin-4-yl-5-nitrobenzoic acid; 5-Nitro-2-(morpholin-4-yl)benzoic acid; 2-morpholino-5-nitrobenzoic acid; 2-Morpholin-4-yl-5-nitro-benzoic acid

Database IDs

• CAS Number: 4036-83-3
• MDL Number: MFCD00207115
• PubChem SID: 160985442
• PubChem CID: 2725755

CALCULATED PROPERTIES

• Acid pKa: 4.074889
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.02262814
• LogD (pH = 7.4): -1.6541977
• Log P: 1.4603564
• Molar Refractivity: 64.142 cm^3
• Polarizability: 23.143703 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C; 167-168°C
• Hydrophobicity(logP): 1.945

Safety Information

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

Product Information

• Purity: 95%; 97%