Home > Compound List > Compound details
40306-75-0 molecular structure
click picture or here to close

3-amino-5-acetamido-4-hydroxybenzene-1-sulfonic acid

ChemBase ID: 151538
Molecular Formular: C8H10N2O5S
Molecular Mass: 246.2404
Monoisotopic Mass: 246.03104243
SMILES and InChIs

SMILES:
CC(=O)Nc1cc(cc(c1O)N)S(=O)(=O)O
Canonical SMILES:
CC(=O)Nc1cc(cc(c1O)N)S(=O)(=O)O
InChI:
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)
InChIKey:
SFUJTLIHMWZDTL-UHFFFAOYSA-N

Cite this record

CBID:151538 http://www.chembase.cn/molecule-151538.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-acetamido-4-hydroxybenzene-1-sulfonic acid
IUPAC Traditional name
3-amino-5-acetamido-4-hydroxybenzenesulfonic acid
Synonyms
3-Acetamido-5-amino-4-hydroxybenzenesulfonic acid
3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid
3-乙酰氨基-5-氨基-4-羟基苯磺酸
CAS Number
40306-75-0
EC Number
254-879-2
MDL Number
MFCD00035909
PubChem SID
24879930
162245691
PubChem CID
99501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.479204  H Acceptors
H Donor LogD (pH = 5.5) -2.926025 
LogD (pH = 7.4) -3.124429  Log P -0.9624545 
Molar Refractivity 58.2248 cm3 Polarizability 21.748833 Å3
Polar Surface Area 129.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) 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
26-36 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
Purity
95+% expand Show data source
Linear Formula
CH3C(O)NHC6H2(NH2)(OH)SO3H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 561355 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle