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35303-76-5 molecular structure
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4-(2-aminoethyl)benzene-1-sulfonamide

ChemBase ID: 6384
Molecular Formular: C8H12N2O2S
Molecular Mass: 200.25808
Monoisotopic Mass: 200.06194863
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCN)S(=O)(=O)N
Canonical SMILES:
NCCc1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
InChIKey:
FXNSVEQMUYPYJS-UHFFFAOYSA-N

Cite this record

CBID:6384 http://www.chembase.cn/molecule-6384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminoethyl)benzene-1-sulfonamide
IUPAC Traditional name
4-(2-aminoethyl)benzenesulfonamide
Synonyms
4-(2-AMINOETHYL)BENZENESULFONAMIDE
4-(2-Aminoethyl)benzenesulfonamide
4-(2-aminoethyl)benzene-1-sulfonamide
4-(2-氨乙基)苯磺酰胺
4-(2-氨基乙基)苯磺胺
CAS Number
35303-76-5
EC Number
252-501-0
MDL Number
MFCD00010301
PubChem SID
24856636
162103453
PubChem CID
169682

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.498841  H Acceptors
H Donor LogD (pH = 5.5) -3.010683 
LogD (pH = 7.4) -2.2332172  Log P -0.3067431 
Molar Refractivity 51.4443 cm3 Polarizability 20.742992 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.06  LOG S -1.97 
Solubility (Water) 2.13e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
150 - 152°C expand Show data source
150-152 °C(lit.) expand Show data source
150-152°C expand Show data source
Hydrophobicity(logP)
-0.404 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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), Car5a(12352) expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
H2NCH2CH2C6H4SO2NH2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB08782 external link
Drug information: experimental
Sigma Aldrich - 275247 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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