3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride

• ChemBase ID: 155114
• Molecular Formular: C18H29ClN2O3S
• Molecular Mass: 388.95246
• Monoisotopic Mass: 388.15874148
• SMILES: CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O.Cl
• Canonical SMILES: CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O.Cl
• InChI: InChI=1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18;/h2,5-6,14-16,21H,3-4,7-13H2,1H3;1H/t16-;/m1./s1
• InChIKey: XQCJOYZLWFNDIO-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride
• IUPAC Traditional name: 3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl]phenol hydrochloride
• Synonyms: (R)-3-[2-[2-(4-Methylpiperidin-1-yl)ethyl]pyrrolidine-1-sulfonyl]phenol hydrochloride; SB 269970A; SB-269970 hydrochloride

Database IDs

• CAS Number: 261901-57-9
• MDL Number: MFCD03788020
• PubChem SID: 162249252; 24278708
• PubChem CID: 11957684

CALCULATED PROPERTIES

• Acid pKa: 8.208131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65169156
• LogD (pH = 7.4): 0.9954765
• Log P: 1.5160043
• Molar Refractivity: 96.7765 cm^3
• Polarizability: 38.374374 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, clear (warmed to 60 °C)
• Apperance: powder

Safety Information

• Storage Condition: desiccated; under inert gas
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HTR7(3363)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H28N2O3S · HCl

DETAILS

Sigma Aldrich - S7389

Biochem/physiol Actions
Selective 5-HT7 serotonin receptor antagonist.
Legal Information
Sold with the permission of GlaxoSmithKline Pharmaceuticals