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

• ChemBase ID: 229700
• Molecular Formular: C14H14N6
• Molecular Mass: 266.30116
• Monoisotopic Mass: 266.12799448
• SMILES: c1(c(n(c2c1nc1c(n2)cccc1)CCCN)N)C#N
• Canonical SMILES: NCCCn1c2nc3ccccc3nc2c(c1N)C#N
• InChI: InChI=1S/C14H14N6/c15-6-3-7-20-13(17)9(8-16)12-14(20)19-11-5-2-1-4-10(11)18-12/h1-2,4-5H,3,6-7,15,17H2
• InChIKey: HUUPYUNBFVEMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-aminopropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(3-aminopropyl)pyrrolo[2,3-b]quinoxaline-3-carbonitrile
• Synonyms: 2-Amino-1-(3-amino-propyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

Database IDs

• MDL Number: MFCD03848284
• PubChem SID: 164285610
• PubChem CID: 1865545

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2716455
• LogD (pH = 7.4): -1.911661
• Log P: 0.75426596
• Molar Refractivity: 75.5047 cm^3
• Polarizability: 30.564447 Å^3
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%