(R)-(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol

• ChemBase ID: 154882
• Molecular Formular: C22H28FNO3
• Molecular Mass: 373.4610232
• Monoisotopic Mass: 373.20532198
• SMILES: COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O
• InChI: InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
• InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol
• IUPAC Traditional name: volinanserin
• Synonyms: (R)-(+)-a-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-pipidinemethanol; Volinanserin; M100907

Database IDs

• CAS Number: 139290-65-6
• MDL Number: MFCD00909060
• PubChem SID: 162249020
• PubChem CID: 5311271

CALCULATED PROPERTIES

• Acid pKa: 13.946017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.538078
• LogD (pH = 7.4): 2.2298386
• Log P: 3.5935638
• Molar Refractivity: 105.3236 cm^3
• Polarizability: 40.676834 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: off-white to light brown powder

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H28FNO3

DETAILS

Sigma Aldrich - M3324

Biochem/physiol Actions
M100907 is a selective 5-HT2A Antagonist.