1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine

• ChemBase ID: 231840
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: [N+](=O)(c1cc(c(Nc2c(OC)cccc2)cc1)N)[O-]
• Canonical SMILES: COc1ccccc1Nc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-12(13)15-11-7-6-9(16(17)18)8-10(11)14/h2-8,15H,14H2,1H3
• InChIKey: PENBNISQWFMXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
• Synonyms: N*1*-(2-Methoxy-phenyl)-4-nitro-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD01027228
• PubChem SID: 164287750
• PubChem CID: 3786630

CALCULATED PROPERTIES

• Acid pKa: 15.207433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3665314
• LogD (pH = 7.4): 2.3665583
• Log P: 2.3665586
• Molar Refractivity: 73.0325 cm^3
• Polarizability: 26.592897 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%