methyl 2-amino-6-chloro-3-nitrobenzoate

• ChemBase ID: 242165
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)c(cc1)Cl)N
• Canonical SMILES: COC(=O)c1c(Cl)ccc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,10H2,1H3
• InChIKey: VKAANPGYTOPKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-chloro-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-amino-6-chloro-3-nitrobenzoate
• Synonyms: methyl 2-amino-6-chloro-3-nitrobenzoate

Database IDs

• MDL Number: MFCD12159897
• PubChem SID: 164298075
• PubChem CID: 59645472

CALCULATED PROPERTIES

• Acid pKa: 12.438564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9918256
• LogD (pH = 7.4): 2.991822
• Log P: 2.9918256
• Molar Refractivity: 54.9132 cm^3
• Polarizability: 19.866905 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%