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1196157-80-8 molecular structure
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4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide

ChemBase ID: 157478
Molecular Formular: C11H12N4O2S
Molecular Mass: 270.25950903
Monoisotopic Mass: 270.08822567
SMILES and InChIs

SMILES:
Cc1ccnc(n1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
Canonical SMILES:
N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1nccc(n1)C
InChI:
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1
InChIKey:
QPPBRPIAZZHUNT-PBZDKDNVSA-N

Cite this record

CBID:157478 http://www.chembase.cn/molecule-157478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide
IUPAC Traditional name
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)benzenesulfonamide
Synonyms
4-Amino-N-(4-methyl-2-pyrimidinyl)benzene-13C6-sulfonamide
N1-(4-Methylpyrimidin-2-yl)sulfanilamide-13C6
Sulfamerazine-(phenyl-13C6)
4-氨基-N-(4-甲基-2-嘧啶基)苯-13C6-磺酰胺
N1-(4-甲基嘧啶-2-基)磺胺-13C6
磺胺甲嘧啶-苯基-13C6
CAS Number
1196157-80-8
MDL Number
MFCD16652578
PubChem SID
162251615
PubChem CID
71312514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32517 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.991748  H Acceptors
H Donor LogD (pH = 5.5) 0.506311 
LogD (pH = 7.4) 0.078416295  Log P 0.518631 
Molar Refractivity 68.7924 cm3 Polarizability 26.346254 Å3
Polar Surface Area 97.97 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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
13C6C5H12N4O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32517 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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