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76330-71-7(freebase) molecular structure
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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 and InChIs

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

Cite this record

CBID:153928 http://www.chembase.cn/molecule-153928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
76330-71-7(freebase)
MDL Number
MFCD11045280
PubChem SID
162248067
PubChem CID
23581819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A8106 external link Add to cart Please log in.
Data Source Data ID
PubChem 23581819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.145411  H Acceptors
H Donor LogD (pH = 5.5) 2.7492628 
LogD (pH = 7.4) 3.0306702  Log P 2.8561966 
Molar Refractivity 117.0982 cm3 Polarizability 43.67368 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H22FN3O2S · HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A8106 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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