1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethan-1-one hydrochloride

• ChemBase ID: 130712
• Molecular Formular: C20H22Cl2N2O4
• Molecular Mass: 425.30568
• Monoisotopic Mass: 424.09566255
• SMILES: c1cc(ccc1OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C20H21ClN2O4.ClH/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18;/h1-6,11H,7-10,12-14H2;1H
• InChIKey: MVOWQBJZZKOQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethan-1-one hydrochloride
• IUPAC Traditional name: fipexide hydrochloride
• Synonyms: Fipexide hydrochloride; 1-(2-[4-氯苯氧基]乙酰基)-4-(3,4-亚甲基二氧苄基)哌嗪; 非哌西特 盐酸盐

Database IDs

• CAS Number: 34161-24-5
• EC Number: 251-857-4
• MDL Number: MFCD00133323
• PubChem SID: 24894906; 162224990
• PubChem CID: 161803

CALCULATED PROPERTIES

• Acid pKa: 16.563078
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.974452
• LogD (pH = 7.4): 2.7076662
• Log P: 2.7328382
• Molar Refractivity: 101.4558 cm^3
• Polarizability: 39.84374 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Grade: analytical standard, for drug analysis