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

• ChemBase ID: 48237
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(c(ccc(C(=O)OCC)c1)N(CCO)C)N
• Canonical SMILES: OCCN(c1ccc(cc1N)C(=O)OCC)C
• InChI: InChI=1S/C12H18N2O3/c1-3-17-12(16)9-4-5-11(10(13)8-9)14(2)6-7-15/h4-5,8,15H,3,6-7,13H2,1-2H3
• InChIKey: ZJPIEERWZIIXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13344939
• PubChem SID: 162053000
• PubChem CID: 56828498

CALCULATED PROPERTIES

• Acid pKa: 15.579746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9220006
• LogD (pH = 7.4): 0.9225398
• Log P: 0.9225466
• Molar Refractivity: 68.2532 cm^3
• Polarizability: 25.029829 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false