ethyl 2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

• ChemBase ID: 231043
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(n(c2c(c1C(=O)OCC)nc1c(n2)cccc1)c1ccc(N)cc1)N
• Canonical SMILES: CCOC(=O)c1c(N)n(c2c1nc1ccccc1n2)c1ccc(cc1)N
• InChI: InChI=1S/C19H17N5O2/c1-2-26-19(25)15-16-18(23-14-6-4-3-5-13(14)22-16)24(17(15)21)12-9-7-11(20)8-10-12/h3-10H,2,20-21H2,1H3
• InChIKey: PEUBVNMMBKQHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1-(4-aminophenyl)pyrrolo[2,3-b]quinoxaline-3-carboxylate
• Synonyms: 2-Amino-1-(4-amino-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00352886
• PubChem SID: 164286953
• PubChem CID: 909100

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1059651
• LogD (pH = 7.4): 3.1774087
• Log P: 3.1784
• Molar Refractivity: 108.5391 cm^3
• Polarizability: 39.432686 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.877

Product Information

• Purity: 95%