ethyl 3-amino-4-[(3-hydroxybutyl)amino]benzoate

• ChemBase ID: 49475
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(c1cc(c(cc1)NCCC(O)C)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCCC(O)C
• InChI: InChI=1S/C13H20N2O3/c1-3-18-13(17)10-4-5-12(11(14)8-10)15-7-6-9(2)16/h4-5,8-9,15-16H,3,6-7,14H2,1-2H3
• InChIKey: KLZQUUWBMJNNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562479
• PubChem SID: 162054238
• PubChem CID: 56832062

CALCULATED PROPERTIES

• Acid pKa: 15.622707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7570606
• LogD (pH = 7.4): 0.76372993
• Log P: 0.76381564
• Molar Refractivity: 73.3026 cm^3
• Polarizability: 26.86659 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false