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1202864-50-3 molecular structure
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2-[4-(2-hydroxy-3-{[(1,1,1,3,3,3-2H6)propan-2-yl]amino}propoxy)phenyl]acetamide

ChemBase ID: 157192
Molecular Formular: C14H22N2O3
Molecular Mass: 266.33608
Monoisotopic Mass: 266.16304257
SMILES and InChIs

SMILES:
CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
Canonical SMILES:
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C
InChI:
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
InChIKey:
METKIMKYRPQLGS-UHFFFAOYSA-N

Cite this record

CBID:157192 http://www.chembase.cn/molecule-157192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-hydroxy-3-{[(1,1,1,3,3,3-2H6)propan-2-yl]amino}propoxy)phenyl]acetamide
IUPAC Traditional name
2-(4-{2-hydroxy-3-[(1,1,1,3,3,3-2H6)propan-2-ylamino]propoxy}phenyl)acetamide
Synonyms
4-[2-Hydroxy-3-[(1-methylethyl-d7)amino]propoxy]benzeneacetamide
Atenolol-d7
4-[2-羟基-3-[(1-甲基乙基-d7)氨基]丙氧基]苯乙酰胺
阿替洛尔-d7
CAS Number
1202864-50-3
MDL Number
MFCD06658802
PubChem SID
162251329
PubChem CID
45358921

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
06613 external link Add to cart Please log in.
Data Source Data ID
PubChem 45358921 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.078504  H Acceptors
H Donor LogD (pH = 5.5) -2.7682068 
LogD (pH = 7.4) -1.8002133  Log P 0.42502484 
Molar Refractivity 73.5053 cm3 Polarizability 29.0903 Å3
Polar Surface Area 84.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+7 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
≥97.0% (isotopic purity) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14D7H15N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 06613 external link
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706030, T706025

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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