methyl 4-(cyclohexylamino)-3-nitrobenzoate

• ChemBase ID: 43282
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1(cc(ccc1NC1CCCCC1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])NC1CCCCC1
• InChI: InChI=1S/C14H18N2O4/c1-20-14(17)10-7-8-12(13(9-10)16(18)19)15-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3
• InChIKey: RKLPKKOKDXVKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(cyclohexylamino)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(cyclohexylamino)-3-nitrobenzoate
• Synonyms: Methyl 4-(cyclohexylamino)-3-nitrobenzenecarboxylate

Database IDs

• CAS Number: 503859-26-5
• MDL Number: MFCD03855459
• PubChem SID: 162048045
• PubChem CID: 2972846

CALCULATED PROPERTIES

• Acid pKa: 13.257686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8387556
• LogD (pH = 7.4): 3.8387551
• Log P: 3.8387556
• Molar Refractivity: 76.616 cm^3
• Polarizability: 28.11453 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%