methyl 2-amino-5-chloro-3-nitrobenzoate

• ChemBase ID: 813615
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1(C(=O)OC)c(c(cc(c1)Cl)[N+](=O)[O-])N
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,10H2,1H3
• InChIKey: ISMXPTNCRAJFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-chloro-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-amino-5-chloro-3-nitrobenzoate
• Synonyms: METHYL 2-AMINO-5-CHLORO-3-NITROBENZOATE

Database IDs

• CAS Number: 84228-49-9

CALCULATED PROPERTIES

• Acid pKa: 12.331542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9918256
• LogD (pH = 7.4): 2.9918208
• Log P: 2.9918256
• Molar Refractivity: 53.909 cm^3
• Polarizability: 19.838066 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%