ethyl 3-amino-4-(phenylamino)benzoate

• ChemBase ID: 49657
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(c1cc(c(Nc2ccccc2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)Nc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h3-10,17H,2,16H2,1H3
• InChIKey: CMXUAKNOWBZBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(phenylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(phenylamino)benzoate
• Synonyms: Ethyl 3-amino-4-anilinobenzoate

Database IDs

• MDL Number: MFCD01156574
• PubChem SID: 162054420
• PubChem CID: 12459634

CALCULATED PROPERTIES

• Acid pKa: 18.42117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9443681
• LogD (pH = 7.4): 2.9445286
• Log P: 2.9445305
• Molar Refractivity: 76.0185 cm^3
• Polarizability: 28.460016 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false