2-methyl-4-(morpholin-4-yl)-6-nitroaniline

• ChemBase ID: 806410
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])N1CCOCC1)C
• Canonical SMILES: Cc1cc(cc(c1N)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H15N3O3/c1-8-6-9(13-2-4-17-5-3-13)7-10(11(8)12)14(15)16/h6-7H,2-5,12H2,1H3
• InChIKey: BQZOMWPTJWWTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(morpholin-4-yl)-6-nitroaniline
• IUPAC Traditional name: 2-methyl-4-(morpholin-4-yl)-6-nitroaniline
• Synonyms: 2-METHYL-4-MORPHOLINO-6-NITROANILINE

Database IDs

• CAS Number: 468741-20-0

CALCULATED PROPERTIES

• Acid pKa: 17.797638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1372023
• LogD (pH = 7.4): 2.137268
• Log P: 2.1372688
• Molar Refractivity: 65.6232 cm^3
• Polarizability: 23.615742 Å^3
• Polar Surface Area: 81.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%