4-(morpholin-4-yl)-3-nitroaniline

• ChemBase ID: 22177
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCOCC1)N
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C10H13N3O3/c11-8-1-2-9(10(7-8)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
• InChIKey: PRUMMFPRJSEJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5367-65-7
• MDL Number: MFCD05257026
• PubChem SID: 160985484
• PubChem CID: 4915821

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96459436
• LogD (pH = 7.4): 0.9737297
• Log P: 0.97384745
• Molar Refractivity: 61.5862 cm^3
• Polarizability: 21.860842 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

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