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122-11-2 molecular structure
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4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

ChemBase ID: 4417
Molecular Formular: C12H14N4O4S
Molecular Mass: 310.32896
Monoisotopic Mass: 310.07357595
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N)cc1
Canonical SMILES:
COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N
InChI:
InChI=1S/C12H14N4O4S/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:
ZZORFUFYDOWNEF-UHFFFAOYSA-N

Cite this record

CBID:4417 http://www.chembase.cn/molecule-4417.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
IUPAC Traditional name
symbio
sulfadimethoxine
Brand Name
Albon
Di-Methox
Agribon
Synonyms
Di-Methox
Albon
Sulphadimethoxine
4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
Sulphadimethoxine
Sulfadimethoxine
Sulfadimethoxine
4-Amino-N-[2,6-dimethoxy-4-pyrimidinyl]benzenesulfonamide
Sulfadimethoxine solution
N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide
2,4-Dimethoxy-6-sulfanilamido-1,3-diazine
NSC 683544
Neostreptal
Omnibon
Persulfen
Redifal
4-氨基-N-(2,6-二甲氧基-4-嘧啶)苯磺酰胺
磺胺地索辛
磺胺二甲氧嘧啶 溶液
CAS Number
122-11-2
EC Number
204-523-7
MDL Number
MFCD00057345
Beilstein Number
306856
PubChem SID
24899727
160967849
24844983
24870448
24888502
99443234
PubChem CID
5323

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
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 
Log P 1.08  LOG S -3.05 
Solubility (Water) 2.78e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 M NH4OH: soluble50 mg/mL, clear, faintly yellow expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
200-202°C expand Show data source
Storage Condition
-20°C expand Show data source
2-8°C expand Show data source
Refrigerator, Under Inert Atmosphere expand Show data source
RTECS
WO9030000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319-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
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (TLC) expand Show data source
≥99.0% (TLC) expand Show data source
98% expand Show data source
Concentration
1 mg/mL in H2O expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
suitable for 1694 per US EPA expand Show data source
Empirical Formula (Hill Notation)
C12H14N4O4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02156706 external link
Crystalline
Purity: 98%
DrugBank - DB06150 external link
Item Information
Drug Groups approved
Description Sulfadimethoxine (trade name Di-Methox, Albon) is a sulfonamide antibiotic. Sulfadimethoxine is used to treat many infections including treatment of respiratory, urinary tract, enteric, and soft tissue infections. It is most frequently used in veterinary medicine, although it is approved in some countries for use in humans. Sulfadimethoxine inhibits bacterial synthesis of folic acid (pteroylglutamic acid) from para-aminobenzoic acid.
Indication For use in the treatment of infections.
Pharmacology Sulfadimethoxine has been shown to be effective against streptococci, klebsiella, proteus, shigella, staphylococci, escherichia, and salmonella.
External Links
Wikipedia
Selleck Chemicals - S1962 external link
Research Area: Infection
Biological Activity:
Sigma Aldrich - S7007 external link
Biochem/physiol Actions
通过抑制二氢叶酸合成酶阻断二氢叶酸合成的磺胺类抗生素。 作用方式:在原核生物中抑制叶酸合成。 抗菌谱:革兰氏阳性菌、革兰氏阴性菌、衣原体 抗性机理:二氢叶酸合成酶或叶酸合成替代路径的改变。
Sigma Aldrich - 46794 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Seki, et al.: Arzneim.-Forsch., 15, 1441 (1965)
  • • Bohni, et al.: Chemotherapy, 14, 195 (1965)
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PATENTS

PATENTS

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INTERNET

INTERNET

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