ethyl 3-amino-4-nitrobenzoate

• ChemBase ID: 118818
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1c(cc(C(=O)OCC)cc1)N)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6/h3-5H,2,10H2,1H3
• InChIKey: ANNPFRZKDGTZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-nitrobenzoate
• IUPAC Traditional name: ethyl 3-amino-4-nitrobenzoate
• Synonyms: ethyl 3-amino-4-nitrobenzoate

Database IDs

• MDL Number: MFCD14584886
• PubChem SID: 162102548
• PubChem CID: 13170941

CALCULATED PROPERTIES

• Acid pKa: 15.196733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.094589
• LogD (pH = 7.4): 2.094589
• Log P: 2.094589
• Molar Refractivity: 54.857 cm^3
• Polarizability: 19.693808 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.486

Product Information

• Purity: 95+%