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73068-02-7 molecular structure
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4-amino-N-[2,6-bis(2H3)methoxypyrimidin-4-yl]benzene-1-sulfonamide

ChemBase ID: 157160
Molecular Formular: C12H14N4O4S
Molecular Mass: 310.32896
Monoisotopic Mass: 310.07357595
SMILES and InChIs

SMILES:
COc1cc(nc(n1)OC)NS(=O)(=O)c1ccc(cc1)N
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:157160 http://www.chembase.cn/molecule-157160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-[2,6-bis(2H3)methoxypyrimidin-4-yl]benzene-1-sulfonamide
IUPAC Traditional name
4-amino-N-[2,6-bis(2H3)methoxypyrimidin-4-yl]benzenesulfonamide
Synonyms
Sulfadimethoxine-d6
磺胺二甲氧嘧啶-d6
CAS Number
73068-02-7
MDL Number
MFCD09953925
PubChem SID
162251297
PubChem CID
71312411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32996 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312411 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 29.696655 Å3
Polar Surface Area 116.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+6 expand Show data source
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
36/37/38-43 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
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12D6H8N4O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32996 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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