methyl 5-amino-2-nitrobenzoate

• ChemBase ID: 797930
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(C(=O)OC)c(ccc(c1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(=O)OC)N
• InChI: InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,9H2,1H3
• InChIKey: HBQRFDGMJZUGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-amino-2-nitrobenzoate
• Synonyms: methyl 5-amino-2-nitrobenzoate

Database IDs

• CAS Number: 35998-96-0

CALCULATED PROPERTIES

• Acid pKa: 18.830812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0877781
• LogD (pH = 7.4): 1.087781
• Log P: 1.0877811
• Molar Refractivity: 49.1042 cm^3
• Polarizability: 17.875933 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%