methyl 4-amino-2-hydroxy-5-nitrobenzoate

• ChemBase ID: 88453
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: O=C(c1c(cc(c(c1)[N+](=O)[O-])N)O)OC
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1O)N
• InChI: InChI=1S/C8H8N2O5/c1-15-8(12)4-2-6(10(13)14)5(9)3-7(4)11/h2-3,11H,9H2,1H3
• InChIKey: JALSFXCPHVLKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-hydroxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-amino-2-hydroxy-5-nitrobenzoate
• Synonyms: 5-Amino-2-(methoxycarbonyl)-4-nitrophenol; 5-Hydroxy-4-(methoxycarbonyl)-2-nitroaniline; Methyl 4-amino-2-hydroxy-5-nitrobenzoate

Database IDs

• PubChem SID: 162104592
• PubChem CID: 13912872

CALCULATED PROPERTIES

• Acid pKa: 7.465994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0795887
• LogD (pH = 7.4): 1.8184451
• Log P: 2.0842156
• Molar Refractivity: 52.0893 cm^3
• Polarizability: 18.559961 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful