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1037-50-9 molecular structure
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4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide sodium

ChemBase ID: 130763
Molecular Formular: C12H14N4NaO4S
Molecular Mass: 333.31873
Monoisotopic Mass: 333.06334523
SMILES and InChIs

SMILES:
COc1cc(nc(n1)OC)NS(=O)(=O)c1ccc(cc1)N.[Na]
Canonical SMILES:
COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N.[Na]
InChI:
InChI=1S/C12H14N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3,(H,14,15,16);
InChIKey:
QMKDRDOUCFKMHP-UHFFFAOYSA-N

Cite this record

CBID:130763 http://www.chembase.cn/molecule-130763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide sodium
IUPAC Traditional name
sulfadimethoxine sodium
Synonyms
Sulfadimethoxine sodium salt
4-氨基-N-(2,6-二甲氧基-4-嘧啶)苯磺酰胺
磺胺二甲氧嘧啶 钠盐
CAS Number
1037-50-9
EC Number
213-859-3
MDL Number
MFCD00070155
PubChem SID
162225041
24899741
PubChem CID
16219979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S7385 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9052706  H Acceptors
H Donor LogD (pH = 5.5) 1.2458984 
LogD (pH = 7.4) 0.777843  Log P 1.2608334 
Molar Refractivity 77.7543 cm3 Polarizability 29.69568 Å3
Polar Surface Area 116.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-43 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H317-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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