2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 284790
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1c2c(NCC1C(C)C)cccc2
• Canonical SMILES: CC(C1CNc2c(N1)cccc2)C
• InChI: InChI=1S/C11H16N2/c1-8(2)11-7-12-9-5-3-4-6-10(9)13-11/h3-6,8,11-13H,7H2,1-2H3
• InChIKey: ODIUCDVDTATWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 2-isopropyl-1,2,3,4-tetrahydroquinoxaline
• Synonyms: 2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline

Database IDs

• MDL Number: MFCD20670070
• PubChem SID: 180670321
• PubChem CID: 56828046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9268098
• LogD (pH = 7.4): 2.0495338
• Log P: 2.0513473
• Molar Refractivity: 57.891 cm^3
• Polarizability: 21.104746 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%