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1228182-52-2 molecular structure
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sodium 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoate

ChemBase ID: 157501
Molecular Formular: C15H20NNaO5S
Molecular Mass: 349.37777
Monoisotopic Mass: 349.09598803
SMILES and InChIs

SMILES:
Cc1cccc(c1N(CCSCC(C(=O)[O-])O)C(=O)CO)C.[Na+]
Canonical SMILES:
OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)[O-])O.[Na+]
InChI:
InChI=1S/C15H21NO5S.Na/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21;/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKey:
AVSNXORCABRXGJ-UHFFFAOYSA-M

Cite this record

CBID:157501 http://www.chembase.cn/molecule-157501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoate
IUPAC Traditional name
sodium 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoate
Synonyms
Sodium 3-{2-[(2,6-dimethylphenyl)(2-hydroxyacetyl)amino]ethylsulfanyl}-2-hydroxypropionate
Dimethachlor Metabolite SYN 528702 sodium salt
3-{2-[(2,6-二甲基苯基)(2-羟基乙酰基)氨基]乙基磺酰}-2-羟基丙酸钠
二甲草胺代谢物 SYN 528702 钠盐
CAS Number
1228182-52-2
MDL Number
MFCD16652582
PubChem SID
162251638
PubChem CID
71312529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32497 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3818662  H Acceptors
H Donor LogD (pH = 5.5) -1.287766 
LogD (pH = 7.4) -2.5902903  Log P 0.81713825 
Molar Refractivity 96.1099 cm3 Polarizability 32.71269 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C15H20NNaO5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32497 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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