3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one hydrate hydrochloride

• ChemBase ID: 153928
• Molecular Formular: C22H25ClFN3O3S
• Molecular Mass: 465.9686032
• Monoisotopic Mass: 465.12891858
• SMILES: c1ccc2c(c1)c(=O)n(c(=S)[nH]2)CCN1CCC(CC1)C(=O)c1ccc(cc1)F.O.Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=S)[nH]c2c(c1=O)cccc2.O.Cl
• InChI: InChI=1S/C22H22FN3O2S.ClH.H2O/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;;/h1-8,16H,9-14H2,(H,24,29);1H;1H2
• InChIKey: MFGBKMPKRJCLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one hydrate hydrochloride
• IUPAC Traditional name: altanserin hydrate hydrochloride
• Synonyms: 3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo-4(1H)-quinazolinone hydrochloride hydrate; Altanserin hydrochloride hydrate; Altanserin 盐酸盐 水合物

Database IDs

• CAS Number: 76330-71-7(freebase)
• MDL Number: MFCD11045280
• PubChem SID: 162248067
• PubChem CID: 23581819

CALCULATED PROPERTIES

• Acid pKa: 5.145411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7492628
• LogD (pH = 7.4): 3.0306702
• Log P: 2.8561966
• Molar Refractivity: 117.0982 cm^3
• Polarizability: 43.67368 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL; H2O: insoluble
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H22FN3O2S · HCl · xH2O

DETAILS

Sigma Aldrich - A8106

Biochem/physiol Actions
Altanserin hydrochloride hydrate is a specific 5-HT2/serotonergic antagonist.
Application
Altanserin hydrochloride hydrate is a specific 5-HT2/serotonergic antagonist and has been used in a study to assess serotonin release capacity in the human brain.