methyl 2-amino-6-nitrobenzoate

• ChemBase ID: 288255
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: COC(=O)c1c(N)cccc1[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1c(N)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-14-8(11)7-5(9)3-2-4-6(7)10(12)13/h2-4H,9H2,1H3
• InChIKey: NFPMHGVGDWXWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-nitrobenzoate
• IUPAC Traditional name: methyl 2-amino-6-nitrobenzoate
• Synonyms: Methyl 2-amino-6-nitrobenzoate

Database IDs

• CAS Number: 57113-89-0
• PubChem SID: 180673786
• PubChem CID: 596477

CALCULATED PROPERTIES

• Acid pKa: 16.773235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7377794
• LogD (pH = 7.4): 1.737781
• Log P: 1.737781
• Molar Refractivity: 49.1042 cm^3
• Polarizability: 17.877966 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%