methyl 3-amino-5-nitrobenzoate

• ChemBase ID: 74327
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1cc(cc(c1)N)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,9H2,1H3
• InChIKey: HZVBRLJDOZZHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-amino-5-nitrobenzoate
• Synonyms: 3-(Methoxycarbonyl)-5-nitroaniline; 3-Amino-5-(methoxycarbonyl)nitrobenzene; Methyl 3-amino-5-nitrobenzoate

Database IDs

• CAS Number: 23218-93-1
• MDL Number: MFCD00461253
• PubChem SID: 162039246
• PubChem CID: 2756518

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0877784
• LogD (pH = 7.4): 1.087781
• Log P: 1.0877811
• Molar Refractivity: 49.1042 cm^3
• Polarizability: 17.873032 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.54518

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.274

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%