3-(pyrrolidin-1-yl)quinoxalin-2-amine

• ChemBase ID: 114844
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: c1(nc2c(nc1N)cccc2)N1CCCC1
• Canonical SMILES: Nc1nc2ccccc2nc1N1CCCC1
• InChI: InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)
• InChIKey: LWWDIFFPFOZSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)quinoxalin-2-amine
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)quinoxalin-2-amine
• Synonyms: 3-Pyrrolidin-1-ylquinoxalin-2-amine; 3-(pyrrolidin-1-yl)quinoxalin-2-amine

Database IDs

• MDL Number: MFCD04625543
• PubChem SID: 162099917
• PubChem CID: 2041326

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1697009
• LogD (pH = 7.4): 2.1728683
• Log P: 2.1729088
• Molar Refractivity: 64.7474 cm^3
• Polarizability: 24.978785 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Partition Coefficient: 1.86653
• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%; 95+%