3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate dihydrochloride

• ChemBase ID: 133969
• Molecular Formular: C31H46Cl2N2O10
• Molecular Mass: 677.61034
• Monoisotopic Mass: 676.25295104
• SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC.Cl.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC.Cl.Cl
• InChI: InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H
• InChIKey: VILIWRRWAWKXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate dihydrochloride
• IUPAC Traditional name: dilazep dihydrochloride
• Synonyms: ASTA C 4898; Cormelian; N,N′-bis(3-[3,4,5-Trimethoxybenzoyloxy]propyl)homopiperazine dihydrochloride; Dilazep dihydrochloride

Database IDs

• CAS Number: 20153-98-4
• EC Number: 243-548-8
• MDL Number: MFCD00133267
• PubChem SID: 162228246; 24278372
• PubChem CID: 6419915

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -0.79583925
• LogD (pH = 7.4): 0.7523751
• Log P: 2.8815362
• Molar Refractivity: 161.6422 cm^3
• Polarizability: 62.838806 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL
• Apperance: white powder

Safety Information

• RTECS: DI0250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)

DETAILS

Sigma Aldrich - D5294

Biochem/physiol Actions
Adenosine uptake inhibitor; coronary and cerebral vasodilator; suppresses effects of ischemia; antiplatelet agent.