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91698-30-5 molecular structure
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2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

ChemBase ID: 158606
Molecular Formular: C23H29N3O8S
Molecular Mass: 507.55666
Monoisotopic Mass: 507.1675359
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)/N=N/c1c2ccccc2c(cc1O)S(=O)(=O)O)O.C(CO)N(CCO)CCO
Canonical SMILES:
Cc1ccc(c(c1)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O)O.OCCN(CCO)CCO
InChI:
InChI=1S/C17H14N2O5S.C6H15NO3/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24;8-4-1-7(2-5-9)3-6-10/h2-9,20-21H,1H3,(H,22,23,24);8-10H,1-6H2
InChIKey:
NOCQPFRKSJKVKW-UHFFFAOYSA-N

Cite this record

CBID:158606 http://www.chembase.cn/molecule-158606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid
IUPAC Traditional name
calmagite; triethanolamine
Synonyms
1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid
Calmagite triethanolammonium salt
CAS Number
91698-30-5
PubChem SID
162252742
PubChem CID
9577849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C6634 external link Add to cart Please log in.
Data Source Data ID
PubChem 9577849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.4549575  H Acceptors
H Donor LogD (pH = 5.5) 2.067137 
LogD (pH = 7.4) 1.5703545  Log P 2.4063923 
Molar Refractivity 96.4527 cm3 Polarizability 36.641953 Å3
Polar Surface Area 119.55 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Compostion
Dye content, ~90% expand Show data source
Empirical Formula (Hill Notation)
C17H14N2O5S · C6H15NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C6634 external link
Application
Used as an indicator in the titration of calcium or magnesium with EDTA.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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