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

• ChemBase ID: 69350
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: C(=O)(c1c(cc(cc1)N1CCOCC1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)O)N1CCOCC1
• InChI: InChI=1S/C11H12N2O5/c14-11(15)9-2-1-8(7-10(9)13(16)17)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: XTCFTNJWMQVACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 404010-98-6
• MDL Number: MFCD12198419
• PubChem SID: 162035076
• PubChem CID: 45791341

CALCULATED PROPERTIES

• Acid pKa: 2.3530555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.536314
• LogD (pH = 7.4): -2.05612
• Log P: 1.4603564
• Molar Refractivity: 63.1378 cm^3
• Polarizability: 23.14641 Å^3
• Polar Surface Area: 92.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%