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

• ChemBase ID: 22509
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: C1COCCN1c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H12N2O5/c14-11(15)9-7-8(1-2-10(9)13(16)17)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: YLZSNFZNVCUXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-(morpholin-4-yl)-2-nitrobenzoic acid
• Synonyms: 5-Morpholin-4-yl-2-nitrobenzoic acid; 5-Morpholino-2-nitrobenzenecarboxylic acid

Database IDs

• CAS Number: 153437-51-5
• MDL Number: MFCD07686077
• PubChem SID: 160985816
• PubChem CID: 7064080

CALCULATED PROPERTIES

• Acid pKa: 2.973209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0265744
• LogD (pH = 7.4): -2.0173306
• Log P: 1.4603564
• Molar Refractivity: 64.142 cm^3
• Polarizability: 23.146221 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 197 - 199 °C
• Hydrophobicity(logP): 1.375

Safety Information

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

Product Information

• Purity: >95%; 95%