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148702-58-3 molecular structure
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(1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride

ChemBase ID: 155778
Molecular Formular: C19H28Cl2N2O4
Molecular Mass: 419.34262
Monoisotopic Mass: 418.14261275
SMILES and InChIs

SMILES:
CCCCN1CCC(CC1)COC(=O)c1cc(c(c2c1OCCO2)N)Cl.Cl
Canonical SMILES:
CCCCN1CCC(CC1)COC(=O)c1cc(Cl)c(c2c1OCCO2)N.Cl
InChI:
InChI=1S/C19H27ClN2O4.ClH/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18;/h11,13H,2-10,12,21H2,1H3;1H
InChIKey:
YEQGKAOSYSXEPU-UHFFFAOYSA-N

Cite this record

CBID:155778 http://www.chembase.cn/molecule-155778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride
IUPAC Traditional name
(1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride
Synonyms
(1-Butyl-4-piperidinyl)methyl-8-amino-7-chloro-1,4-benzodioxane-5-carboxylate hydrochloride
SB-204070 hydrochloride
CAS Number
148702-58-3
MDL Number
MFCD03453014
PubChem SID
24278704
162249916
PubChem CID
121880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S3313 external link Add to cart Please log in.
Data Source Data ID
PubChem 121880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.279446  H Acceptors
H Donor LogD (pH = 5.5) -0.38055974 
LogD (pH = 7.4) 0.5556127  Log P 3.0762799 
Molar Refractivity 102.6886 cm3 Polarizability 39.48128 Å3
Polar Surface Area 74.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble20 mg/mL (with heating) expand Show data source
Apperance
solid expand Show data source
Melting Point
243-245 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... HTR4(3360) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H27ClN2O4 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S3313 external link
Biochem/physiol Actions
Selective 5-HT4 serotonin receptor antagonist.
Legal Information
Manufactured and sold under exclusive license from GlaxoSmithKline Pharmaceuticals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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