2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-2,3-dihydro-1H-isoindole; but-2-enedioic acid

• ChemBase ID: 154158
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: CC1c2ccccc2CN1CC1=NCCN1.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CC1N(CC2=NCCN2)Cc2c1cccc2.OC(=O)/C=C/C(=O)O
• InChI: 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)
• InChIKey: DDIQGSUEJOOQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-2,3-dihydro-1H-isoindole; but-2-enedioic acid
• IUPAC Traditional name: 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole; butenedioic acid
• Synonyms: 2-[2H-(1-Methyl-1,3-dihydroisoindole)methyl]-4,5-dihydroimidazole maleate salt; BRL 44408 maleate salt

Database IDs

• CAS Number: 118343-19-4(freebase)
• MDL Number: MFCD02262218
• PubChem SID: 162248297
• PubChem CID: 71311805

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble ~26 mg/mL
• Apperance: off-white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H21N3O4

DETAILS

Sigma Aldrich - B4559

Biochem/physiol Actions
BRL 44408 maleate is a selective α2A-adrenoceptor antagonist.
Legal Information
Sold under agreement from Glaxo-Smith-Kline