2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 130703
• Molecular Formular: C44H43ClN2O8
• Molecular Mass: 763.27382
• Monoisotopic Mass: 762.27079403
• SMILES: c1ccc(cc1)C(c1ccc(cc1)Cl)N1CCN(CC1)CCOCCO.c1ccc2c(c1)cc(c(c2Cc1c2ccccc2cc(c1O)C(=O)O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2
• InChIKey: ASDOKGIIKXGMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: hydroxyzine; pamoic acid
• Synonyms: Hydroxyzine pamoate salt; 羟嗪 双羟萘酸盐

Database IDs

• CAS Number: 10246-75-0
• EC Number: 233-582-1
• MDL Number: MFCD00058051
• PubChem SID: 162224981; 24895837
• PubChem CID: 25096

CALCULATED PROPERTIES

• Acid pKa: 2.3815763
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5700003
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• Molar Refractivity: 107.1698 cm^3
• Polarizability: 42.550995 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves