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

• ChemBase ID: 49372
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(=O)(c1cc(c(cc1)NCCO)N)OCC
• Canonical SMILES: OCCNc1ccc(cc1N)C(=O)OCC
• InChI: InChI=1S/C11H16N2O3/c1-2-16-11(15)8-3-4-10(9(12)7-8)13-5-6-14/h3-4,7,13-14H,2,5-6,12H2,1H3
• InChIKey: MNJNPDVQMHYKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562415
• PubChem SID: 162054135
• PubChem CID: 56832031

CALCULATED PROPERTIES

• Acid pKa: 15.588337
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28579307
• LogD (pH = 7.4): 0.28726214
• Log P: 0.2872809
• Molar Refractivity: 64.0184 cm^3
• Polarizability: 23.195967 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false