(2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine hydrochloride

• ChemBase ID: 132835
• Molecular Formular: C22H29ClN4O3
• Molecular Mass: 432.94366
• Monoisotopic Mass: 432.19281849
• SMILES: CCN(CC)CCn1c2ccc(cc2nc1Cc1ccc(cc1)OCC)[N+](=O)[O-].Cl
• Canonical SMILES: CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N+](=O)[O-].Cl
• InChI: InChI=1S/C22H28N4O3.ClH/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3;/h7-12,16H,4-6,13-15H2,1-3H3;1H
• InChIKey: JTBRYBUIGVMMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine hydrochloride
• IUPAC Traditional name: etonitazine hydrochloride
• Synonyms: Etonitazene hydrochloride; 1-(二乙氨乙基)-2-(对乙氧基苄基)-5-硝基苯并咪唑; 依托尼秦 盐酸盐

Database IDs

• CAS Number: 2053-25-0
• MDL Number: MFCD00274575
• PubChem SID: 162227112
• PubChem CID: 11953608

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8934477
• LogD (pH = 7.4): 2.1007571
• Log P: 4.311966
• Molar Refractivity: 115.0806 cm^3
• Polarizability: 44.717815 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DD8070000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - E5007

Biochem/physiol Actions
高选择性 μ 阿片受体激动剂。据报道，在受体结合研究和行为研究中，效果是吗啡的 100-1000 倍。