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

• ChemBase ID: 229701
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(c(c2c(n1CCCN)nc1c(n2)cccc1)C(=O)OCC)N
• Canonical SMILES: NCCCn1c2nc3ccccc3nc2c(c1N)C(=O)OCC
• InChI: InChI=1S/C16H19N5O2/c1-2-23-16(22)12-13-15(21(14(12)18)9-5-8-17)20-11-7-4-3-6-10(11)19-13/h3-4,6-7H,2,5,8-9,17-18H2,1H3
• InChIKey: MHESETXWULKGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660597
• PubChem SID: 164285611
• PubChem CID: 3697142

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1177958
• LogD (pH = 7.4): -0.7574766
• Log P: 1.9084547
• Molar Refractivity: 86.557 cm^3
• Polarizability: 34.980186 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%