2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol dihydrochloride

• ChemBase ID: 104874
• Molecular Formular: C21H29Cl3N2O2
• Molecular Mass: 447.82616
• Monoisotopic Mass: 446.12946122
• SMILES: Cl.Cl.OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H
• InChIKey: ANOMHKZSQFYSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol dihydrochloride
• IUPAC Traditional name: hydroxyzine dihydrochloride
• Synonyms: Hydroxyzine 2HCl; Hydroxyzine dihydrochloride; HYDROXYZINE DIHYDROCHLORIDE; 羟嗪 二盐酸盐

Database IDs

• CAS Number: 2192-20-3
• EC Number: 218-586-3
• MDL Number: MFCD00058200
• PubChem SID: 24895830; 162093267
• PubChem CID: 91513

CALCULATED PROPERTIES

• Acid pKa: 15.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1205807
• LogD (pH = 7.4): 2.8550582
• Log P: 3.4129696
• Molar Refractivity: 107.0742 cm^3
• Polarizability: 41.987366 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; chloroform: soluble; H2O: soluble
• Apperance: powder
• Melting Point: 193°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KK2280000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Purity: ≥98%
• Salt Data: HCl

DETAILS

MP Biomedicals - 02157512

Dihydrochloride