2-[(1E)-6-methoxy-2,3-dihydro-1H-inden-1-ylidene]acetonitrile

• ChemBase ID: 167680
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1c(cc2c(c1)CC/C/2=C\C#N)OC
• Canonical SMILES: N#C/C=C/1\CCc2c1cc(OC)cc2
• InChI: InChI=1S/C12H11NO/c1-14-11-5-4-9-2-3-10(6-7-13)12(9)8-11/h4-6,8H,2-3H2,1H3/b10-6+
• InChIKey: JGYYQCFIZIIWLL-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-6-methoxy-2,3-dihydro-1H-inden-1-ylidene]acetonitrile
• IUPAC Traditional name: 2-[(1E)-6-methoxy-2,3-dihydroinden-1-ylidene]acetonitrile
• Synonyms: (E)-(2,3-Dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile; (2E)-2-(2,3-Dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile

Database IDs

• CAS Number: 187871-98-3
• PubChem SID: 162261813
• PubChem CID: 11830118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5521207
• LogD (pH = 7.4): 2.5521207
• Log P: 2.5521207
• Molar Refractivity: 56.0234 cm^3
• Polarizability: 20.919699 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 92-94°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D449370

Intermediate in the production of Ramelteon.

REFERENCES

• Fukatsu, K., et al.: J. Med. Chem., 45, 4212 (2002)