1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxaline

• ChemBase ID: 257280
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N12c3c(NCC1CCC2)cccc3
• Canonical SMILES: C1CC2N(C1)c1ccccc1NC2
• InChI: InChI=1S/C11H14N2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)11/h1-2,5-6,9,12H,3-4,7-8H2
• InChIKey: IZAIOGMVPVWOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxaline
• IUPAC Traditional name: 1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxaline
• Synonyms: 1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

Database IDs

• MDL Number: MFCD10003322
• PubChem SID: 164313190
• PubChem CID: 13413786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7892597
• LogD (pH = 7.4): 1.8473145
• Log P: 1.8481073
• Molar Refractivity: 55.9226 cm^3
• Polarizability: 20.366833 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%