ethyl 2-amino-1-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

• ChemBase ID: 233984
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(c(c2c(n1CCO)nc1c(n2)cccc1)C(=O)OCC)N
• Canonical SMILES: OCCn1c(N)c(c2c1nc1ccccc1n2)C(=O)OCC
• InChI: InChI=1S/C15H16N4O3/c1-2-22-15(21)11-12-14(19(7-8-20)13(11)16)18-10-6-4-3-5-9(10)17-12/h3-6,20H,2,7-8,16H2,1H3
• InChIKey: WIMAHZXPMSOQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1-(2-hydroxyethyl)pyrrolo[2,3-b]quinoxaline-3-carboxylate
• Synonyms: ethyl 2-amino-1-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

Database IDs

• CAS Number: 30119-32-5
• MDL Number: MFCD00388858
• PubChem SID: 164289894
• PubChem CID: 744901

CALCULATED PROPERTIES

• Acid pKa: 15.441041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9550425
• LogD (pH = 7.4): 1.9553726
• Log P: 1.9553767
• Molar Refractivity: 80.0341 cm^3
• Polarizability: 32.22913 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%