1-(furan-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 16461
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: C1(c2c(CCN1)cccc2)c1ccco1
• Canonical SMILES: c1coc(c1)C1NCCc2c1cccc2
• InChI: InChI=1S/C13H13NO/c1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12/h1-6,9,13-14H,7-8H2
• InChIKey: NTXMEXFAECISTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(furan-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-Furan-2-yl-1,2,3,4-tetrahydro-isoquinoline

Database IDs

• MDL Number: MFCD00900999
• PubChem SID: 160979768
• PubChem CID: 2728181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44248748
• LogD (pH = 7.4): 2.0663202
• Log P: 2.41597
• Molar Refractivity: 59.2893 cm^3
• Polarizability: 23.033876 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false