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3306-62-5 molecular structure
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2-aminobenzene-1-sulfonamide

ChemBase ID: 84627
Molecular Formular: C6H8N2O2S
Molecular Mass: 172.20492
Monoisotopic Mass: 172.03064851
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cccc1)N)N
Canonical SMILES:
Nc1ccccc1S(=O)(=O)N
InChI:
InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChIKey:
YAZSBRQTAHVVGE-UHFFFAOYSA-N

Cite this record

CBID:84627 http://www.chembase.cn/molecule-84627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminobenzene-1-sulfonamide
IUPAC Traditional name
2-aminobenzenesulfonamide
Synonyms
2-Sulphamoylaniline
2-Aminobenzenesulphonamide
2-Aminobenzenesulfonamide
2-aminobenzene-1-sulfonamide
2-氨基苯磺酰胺
CAS Number
3306-62-5
EC Number
221-988-1
MDL Number
MFCD00007932
PubChem SID
162071743
24854765
PubChem CID
72894

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5738735  H Acceptors
H Donor LogD (pH = 5.5) -0.24968393 
LogD (pH = 7.4) -0.2499075  Log P -0.24964938 
Molar Refractivity 42.9163 cm3 Polarizability 16.784786 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
153-157°C expand Show data source
153-157°C expand Show data source
154 - 156°C expand Show data source
155-157 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.168 expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
RTECS
DA9449000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768)mouse ... Car13(71934) expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
H2NC6H4SO2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 245887 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Application
Ligand and potent inhibitor of carbonic anhydrase B.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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