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82611-88-9 molecular structure
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sodium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate

ChemBase ID: 144600
Molecular Formular: C12H18NNaO4S
Molecular Mass: 295.33039
Monoisotopic Mass: 295.08542334
SMILES and InChIs

SMILES:
CCN(CCCS(=O)(=O)[O-])c1cccc(c1)OC.[Na+]
Canonical SMILES:
CCN(c1cccc(c1)OC)CCCS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C12H19NO4S.Na/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKey:
MWFOPMKUGZLPQA-UHFFFAOYSA-M

Cite this record

CBID:144600 http://www.chembase.cn/molecule-144600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate
IUPAC Traditional name
sodium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate
Synonyms
N-Ethyl-N-(3-sulfopropyl)-m-anisidine sodium salt
N-乙基-N-(3-磺丙基)-3-甲氧基苯胺 钠盐
CAS Number
82611-88-9
MDL Number
MFCD00083320
PubChem SID
24894493
162238812
PubChem CID
23709986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E3013 external link Add to cart Please log in.
Data Source Data ID
PubChem 23709986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.89131033  H Acceptors
H Donor LogD (pH = 5.5) -0.71895343 
LogD (pH = 7.4) -1.0101316  Log P 0.3132852 
Molar Refractivity 70.1284 cm3 Polarizability 27.735529 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
Linear Formula
C12H18NO4SNa expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E3013 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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