2-((4,5-dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole
Basic information
- CAS
118343-19-4- Standard SMILES
CC1c2ccccc2CN1CC1=NCCN1- InChIKey
SGOFAUSEYBZKDQ-UHFFFAOYSA-N- Molecular formula
- C13H17N3
- Average molar mass
- 215.29 g/mol
- Monoisotopic mass
- 215.14224756
Overview
has selectivity for adrenergic alpha-2A receptors; BRL 48962 is the R-enantiomer; BRL 48553 is the R-enantiomer
Names & identifiers
- Preferred name
- 2-((4,5-dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole
- IUPAC
- 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
- English name
- BRL 44408 MALEATE
- Molecular formula
- C13H17N3
- Molecular weight
- 215.29
Names & synonyms
118343-19-4BRL 444082-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindoleZET7B198W22-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-methyl-1H-isoindole1H-Isoindole, 2-((4,5-dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-2-(2H-(1-methyl-1,3-dihydroisoindole)methyl)-4,5-dihydroimidazoleBRL-48553BRL-48962RefChem:121463Brl-44408
Show more names
BRL 44408 MALEATEBRL 44408 maleate salt2-[2H-(1-METHYL-1,3-DIHYDROISOINDOLE)METHYL]-4,5-DIHYDROIMIDAZOLE MALEATE2-[[(1-Methyl-1,3-dihydro-2H-isoindol)-2-yl]methyl]-4,5-dihydro-1H-imidazole1H-Isoindole, 2-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-methyl-2-[2H-(1-Methyl-1,3-dihydroisoindole)methyl]-4,5-dihydroimidazole maleate salt2-[(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)METHYL]-2,3-DIHYDRO-1-METHYL-1H-ISOINDOLE MALEATE2-((4,5-dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole BRL 44408
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 27.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 365.8 · 365.8±30.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Desiccate at -20°C
- solubility
- 2 O: · H2O: ~26 mg/mL, soluble
- form
- solid
- pka
- 10.29 · 10.29±0.40(Predicted)
- color
- off-white
- Water Solubility
- 2 O: · H2O: soluble 15mg/mL, clear
- InChI
- 1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
- InChIKey
- DDIQGSUEJOOQQQ-BTJKTKAUSA-N
- SMILES
- OC(=O)\C=C/C(O)=O.CC1N(CC2=NCCN2)Cc3ccccc13
- FDA UNII
- 7 B198W2 · ZET7B198W2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.
Applications
UsesSelective a2A-adrenoceptor antagonist . Increases hippocampal noradrenaline release following systemic administration
UsesSelective α2A-adrenoceptor antagonist . Increases hippocampal noradrenaline release following systemic administration.
UsesBRL 44408 Maleate was used to study for norepinephrine reuptake modulators for preventing and treating vasomotor symptoms.
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