methyl 2-{[(4-aminophenyl)methyl]amino}-5-nitrobenzoate

• ChemBase ID: 51477
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: [N+](=O)(c1cc(C(=O)OC)c(NCc2ccc(N)cc2)cc1)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1NCc1ccc(cc1)N)[N+](=O)[O-]
• InChI: InChI=1S/C15H15N3O4/c1-22-15(19)13-8-12(18(20)21)6-7-14(13)17-9-10-2-4-11(16)5-3-10/h2-8,17H,9,16H2,1H3
• InChIKey: URIJNTDBSAMYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(4-aminophenyl)methyl]amino}-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-{[(4-aminophenyl)methyl]amino}-5-nitrobenzoate
• Synonyms: Methyl 2-[(4-aminobenzyl)amino]-5-nitrobenzenecarboxylate; 4-Amino-N-[2-(methoxycarbonyl)-4-nitrophenyl]benzylamine; Methyl 2-[(4-aminobenzyl)amino]-5-nitrobenzoate 95+%

Database IDs

• MDL Number: MFCD16622773
• PubChem SID: 162056240
• PubChem CID: 49757539

CALCULATED PROPERTIES

• Acid pKa: 14.055771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9209042
• LogD (pH = 7.4): 2.9348514
• Log P: 2.9350324
• Molar Refractivity: 84.9148 cm^3
• Polarizability: 30.356766 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

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

Product Information

• Purity: >95%