ethyl 3-amino-4-[(2-methoxyethyl)amino]benzoate

• ChemBase ID: 49501
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: C(=O)(c1cc(c(cc1)NCCOC)N)OCC
• Canonical SMILES: COCCNc1ccc(cc1N)C(=O)OCC
• InChI: InChI=1S/C12H18N2O3/c1-3-17-12(15)9-4-5-11(10(13)8-9)14-6-7-16-2/h4-5,8,14H,3,6-7,13H2,1-2H3
• InChIKey: PVZOGMQQRGQIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(2-methoxyethyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(2-methoxyethyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[(2-methoxyethyl)amino]benzoate

Database IDs

• MDL Number: MFCD13343621
• PubChem SID: 162054264
• PubChem CID: 56828465

CALCULATED PROPERTIES

• Acid pKa: 18.731913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92883927
• LogD (pH = 7.4): 0.9303876
• Log P: 0.9304074
• Molar Refractivity: 68.7696 cm^3
• Polarizability: 25.101303 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false