bis(N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine); but-2-enedioic acid

• ChemBase ID: 105673
• Molecular Formular: C24H36N4O6
• Molecular Mass: 476.56584
• Monoisotopic Mass: 476.26348489
• SMILES: OC(=O)/C=C/C(=O)O.C1CN=C(NC(C2CC2)C2CC2)O1.C1CN=C(NC(C2CC2)C2CC2)O1
• Canonical SMILES: C1CN=C(O1)NC(C1CC1)C1CC1.C1CN=C(O1)NC(C1CC1)C1CC1.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/2C10H16N2O.C4H4O4/c2*1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10;5-3(6)1-2-4(7)8/h2*7-9H,1-6H2,(H,11,12);1-2H,(H,5,6)(H,7,8)
• InChIKey: LZFATBMLSYHRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine); but-2-enedioic acid; (2E)-but-2-enedioic acid; bis(N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine)
• IUPAC Traditional name: butenedioic acid; bis(hyperium); fumaric acid; bis(hyperium)
• Synonyms: RILMENIDINE; N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine hemifumarate salt; Oxaminozoline hemifumarate salt; Rilmenidene hemifumarate salt; Rilmenidine hemifumarate salt

Database IDs

• CAS Number: 207572-68-7; 54187-04-1
• MDL Number: MFCD09878261
• PubChem SID: 162092568; 24277752
• PubChem CID: 45073450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.022771738
• LogD (pH = 7.4): 1.3989831
• Log P: 1.5764464
• Molar Refractivity: 49.7941 cm^3
• Polarizability: 19.522322 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: insoluble
• Apperance: white solid
• Melting Point: 135-140°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RP7207400
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... NISCH(11188)

DETAILS

MP Biomedicals - 02193712

Hemifumarate
An I₁ -imidazoline binding site ligand and α₂ -adrenoceptor agonist. Exhibits higher I₁ vs. α₂ selectivity than clonidine.

Sigma Aldrich - R134

Biochem/physiol Actions
Selective I1 imidazoline receptor agonist.