2-[(8E)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-ylidene]ethan-1-amine

• ChemBase ID: 178363
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1c2c(c3c(c1)CC/C/3=C\CN)CCO2
• Canonical SMILES: NC/C=C/1\CCc2c1c1CCOc1cc2
• InChI: InChI=1S/C13H15NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-5H,1-2,6-8,14H2/b10-5+
• InChIKey: RYYNBBSULBXPJL-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8E)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-ylidene]ethan-1-amine
• IUPAC Traditional name: 2-[(8E)-1H,2H,6H,7H-indeno[5,4-b]furan-8-ylidene]ethanamine
• Synonyms: (E)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-ylidene)ethylamine

Database IDs

• CAS Number: 196597-61-2
• PubChem SID: 164234273
• PubChem CID: 11019919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0470157
• LogD (pH = 7.4): -0.10269821
• Log P: 1.9402373
• Molar Refractivity: 62.1438 cm^3
• Polarizability: 23.654087 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T293710

Intermediate in the preparation of Ramelteon.