4-[3-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-pyrazol-1-yl]phenol dihydrochloride

• ChemBase ID: 154268
• Molecular Formular: C29H33Cl2N3O3
• Molecular Mass: 542.49662
• Monoisotopic Mass: 541.18989729
• SMILES: Cc1c(nn(c1c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)c1ccc(cc1)O.Cl.Cl
• Canonical SMILES: Oc1ccc(cc1)n1nc(c(c1c1ccc(cc1)OCCN1CCCCC1)C)c1ccc(cc1)O.Cl.Cl
• InChI: InChI=1S/C29H31N3O3.2ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;;/h5-16,33-34H,2-4,17-20H2,1H3;2*1H
• InChIKey: FWDNPWVVRVSJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-pyrazol-1-yl]phenol dihydrochloride
• IUPAC Traditional name: 4-[3-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazol-1-yl]phenol dihydrochloride
• Synonyms: 1,3-Bis(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidinylethoxy)phenol]-1H-pyrazole dihydrochloride hydrate; Methyl-piperidino-pyrazole hydrate; MPP dihydrochloride hydrate

Database IDs

• CAS Number: 911295-24-4(anhydrous)
• MDL Number: MFCD06411603
• PubChem SID: 24724540; 162248407
• PubChem CID: 45073474

CALCULATED PROPERTIES

• Acid pKa: 9.503018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1862721
• LogD (pH = 7.4): 4.8558373
• Log P: 5.9223924
• Molar Refractivity: 139.8249 cm^3
• Polarizability: 56.735626 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ≥20 mg/mL
• Apperance: white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C29H31N3O3 · 2 HCl · xH2O

DETAILS

Sigma Aldrich - M7068

Biochem/physiol Actions
MPP dihydrochloride is a specific estrogen receptor α antagonist.