5-(morpholin-4-yl)-2-nitroaniline

• ChemBase ID: 41162
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: C1OCCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N)N1CCOCC1
• InChI: InChI=1S/C10H13N3O3/c11-9-7-8(1-2-10(9)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
• InChIKey: HBBXESCZZLQWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2-nitroaniline
• IUPAC Traditional name: 5-(morpholin-4-yl)-2-nitroaniline
• Synonyms: 4-(3-Amino-4-nitrophenyl)morpholine; 5-(Morpholin-4-yl)-2-nitroaniline; 5-Morpholino-2-nitroaniline

Database IDs

• CAS Number: 54998-00-4
• MDL Number: MFCD00511844
• PubChem SID: 162045925
• PubChem CID: 596725

CALCULATED PROPERTIES

• Acid pKa: 15.816931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6238447
• LogD (pH = 7.4): 1.6238474
• Log P: 1.6238475
• Molar Refractivity: 61.5862 cm^3
• Polarizability: 21.86127 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 185 °C; 182-185°C

Safety Information

• Storage Warning: Harmful/Moisture Sensitive/Keep Cold/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%