2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-2,3-dihydro-1H-isoindole

• ChemBase ID: 126231
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N1CCN=C1CN1C(C)c2c(C1)cccc2
• Canonical SMILES: CC1N(CC2=NCCN2)Cc2c1cccc2
• InChI: InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
• InChIKey: SGOFAUSEYBZKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
• Synonyms: 2-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-methyl-1H-isoindole; BRL 44408; BRL-44408

Database IDs

• CAS Number: 118343-19-4
• PubChem SID: 162220571
• PubChem CID: 121850
• CHEMBL: 216097
• Chemspider ID: 108707
• IUPHAR ligand ID: 525
• Wikipedia Title: BRL-44408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9695216
• LogD (pH = 7.4): -0.7059717
• Log P: 1.1530743
• Molar Refractivity: 65.3624 cm^3
• Polarizability: 25.155304 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water

DETAILS

Toronto Research Chemicals - B677680

Selective α2A-adrenoceptor antagonist . Increases hippocampal noradrenaline release following systemic administration.

REFERENCES

• Young, et al.: Eur. J. Pharmacol., 168, 381 (1989)
• Kiss, et al.: Brain Res., 238, 674 (1989)
• Callado, et al.: Eur. J. Pharmacol., 35, 366 (1989)