2-chloro-3-(pyrrolidin-1-yl)quinoxaline

• ChemBase ID: 83071
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCCC1
• Canonical SMILES: Clc1nc2ccccc2nc1N1CCCC1
• InChI: InChI=1S/C12H12ClN3/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
• InChIKey: WMISMJBLVOHZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(pyrrolidin-1-yl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(pyrrolidin-1-yl)quinoxaline
• Synonyms: 2-chloro-3-tetrahydro-1H-pyrrol-1-ylquinoxaline; 2-chloro-3-(pyrrolidin-1-yl)quinoxaline

Database IDs

• MDL Number: MFCD00105618
• PubChem SID: 162070190
• PubChem CID: 237892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2314944
• LogD (pH = 7.4): 3.2315977
• Log P: 3.231599
• Molar Refractivity: 65.5996 cm^3
• Polarizability: 25.771431 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%