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129689-28-7 molecular structure
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2-[4-(2-{[(2S)-2-hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]-N-(2-methoxyethyl)acetamide hydrochloride

ChemBase ID: 154832
Molecular Formular: C22H31ClN2O6
Molecular Mass: 454.94434
Monoisotopic Mass: 454.1870644
SMILES and InChIs

SMILES:
COCCNC(=O)COc1ccc(cc1)OCCNC[C@@H](COc1ccccc1)O.Cl
Canonical SMILES:
COCCNC(=O)COc1ccc(cc1)OCCNC[C@@H](COc1ccccc1)O.Cl
InChI:
InChI=1S/C22H30N2O6.ClH/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19;/h2-10,18,23,25H,11-17H2,1H3,(H,24,26);1H/t18-;/m0./s1
InChIKey:
KCAMZVQSGDBGGF-FERBBOLQSA-N

Cite this record

CBID:154832 http://www.chembase.cn/molecule-154832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-{[(2S)-2-hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]-N-(2-methoxyethyl)acetamide hydrochloride
IUPAC Traditional name
2-[4-(2-{[(2S)-2-hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]-N-(2-methoxyethyl)acetamide hydrochloride
Synonyms
Acetamide, 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]-N-(2-methoxyethyl)-
ICI D7114
ZD 7114 hydrochloride
CAS Number
129689-28-7
MDL Number
MFCD00902237
PubChem SID
162248970
PubChem CID
9890216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Z4902 external link Add to cart Please log in.
Data Source Data ID
PubChem 9890216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.988963  H Acceptors
H Donor LogD (pH = 5.5) -1.8085126 
LogD (pH = 7.4) -0.2441742  Log P 1.1549557 
Molar Refractivity 112.0705 cm3 Polarizability 44.432354 Å3
Polar Surface Area 98.28 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Optical Rotation
[α]/D -10.7°, c = 1.0 in methanol expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H30N2O6 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Z4902 external link
Biochem/physiol Actions
ZD 7114 is a selective β3 adrenergic receptor agonist. β3 adrenoceptors are expressed in adipose tissue and smooth muscle.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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