methyl 4-{[(4-methoxyphenyl)methyl]amino}-3-nitrobenzoate

• ChemBase ID: 54731
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: [N+](=O)(c1cc(C(=O)OC)ccc1NCc1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C16H16N2O5/c1-22-13-6-3-11(4-7-13)10-17-14-8-5-12(16(19)23-2)9-15(14)18(20)21/h3-9,17H,10H2,1-2H3
• InChIKey: GRBYWWIRCKCEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(4-methoxyphenyl)methyl]amino}-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-{[(4-methoxyphenyl)methyl]amino}-3-nitrobenzoate
• Synonyms: N-(4-Methoxybenzyl)-4-(methoxycarbonyl)-2-nitroaniline; 4-{[4-(Methoxycarbonyl)-2-nitroanilino]methyl}anisole; Methyl 4-[(4-methoxybenzyl)amino]-3-nitrobenzoate 95+%; Methyl 4-{[(4-methoxyphenyl)methyl]amino}-3-nitrobenzoate

Database IDs

• MDL Number: MFCD18803533
• PubChem SID: 162059494
• PubChem CID: 53396459

CALCULATED PROPERTIES

• Acid pKa: 12.557756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.606287
• LogD (pH = 7.4): 3.6062841
• Log P: 3.606287
• Molar Refractivity: 86.6776 cm^3
• Polarizability: 31.742113 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 160 °C; 159-160°C

Safety Information

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

Product Information

• Purity: >95%