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3737-95-9 molecular structure
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3-hydroxy-4-[(E)-2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid

ChemBase ID: 104863
Molecular Formular: C21H14N2O7S
Molecular Mass: 438.41006
Monoisotopic Mass: 438.0521718
SMILES and InChIs

SMILES:
OC(=O)c1c(O)c(/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)O)c2ccccc2c1
Canonical SMILES:
OC(=O)c1cc2ccccc2c(c1O)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O
InChI:
InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
InChIKey:
MVQBFZXBLLMXGS-UHFFFAOYSA-N

Cite this record

CBID:104863 http://www.chembase.cn/molecule-104863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-[(E)-2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid
3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid
IUPAC Traditional name
3-hydroxy-4-[(E)-2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid
3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid
Synonyms
Cal-Red®
Calconcarboxylic acid
3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)-2-naphthalenecarboxylic acid
Patton and Reeder's Reagent
Calconcarboxylic acid
2-HYDROXY-1-(2-HYDROXY-4-SULFO-1-NAPHTHYLAZO)-3-NAPHTHOIC ACID
2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acid
3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)naphthalene-2-carboxylic acid
Patton and Reeder’s reagent
NN
3-hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)Naphthalene-2-carboxylic acid
2-羟基-1-(2-羟基-4-磺基-1-萘偶氮)-3-萘甲酸
3-羟基-4-(2-羟基-4-磺基-1-萘偶氮)萘-2-羧酸
Patton 和 Reeder 试剂
钙羧酸
钙羧酸指示剂
NN
CAS Number
3737-95-9
EC Number
223-117-0
MDL Number
MFCD00004078
Beilstein Number
727492
PubChem SID
162093100
24895550
24852736
PubChem CID
5895210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0491903  H Acceptors
H Donor LogD (pH = 5.5) 0.55518323 
LogD (pH = 7.4) -0.59728473  Log P 3.1927211 
Molar Refractivity 115.1179 cm3 Polarizability 44.71267 Å3
Polar Surface Area 156.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300°C expand Show data source
ca 300°C dec. expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37-60 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~0.5% expand Show data source
94% (dry wt.), water <10% expand Show data source
97% expand Show data source
Grade
CP expand Show data source
for complexometry expand Show data source
indicator for complexometry (Ca det., Mg detection) expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤7% water expand Show data source
Empirical Formula (Hill Notation)
C21H14N2O7S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157451 external link
Contains an inert diluent.
A useful indicator for calcium titrations with EDTA in the presence of magnesium.
Sigma Aldrich - H3128 external link
Application
A useful indicator for calcium titrations with EDTA in the presence of magnesium.
包装
5, 25, 100 g in glass bottle
Quality
Contains an inert diluent.
法律信息
Cal-Red 注册商标 Sigma-Aldrich Co. LLC
Sigma Aldrich - 21260 external link
General description
Visit our Titration Center to learn more.
Other Notes
Indicator used for the complexometric determination of Ca in the presence of Mg and other metals1,2
Legal Information
Cal-Red is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 13-2260 external link
Other Notes
1:200 diluted with potassium sulfate
Legal Information
Cal-Red is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Patton, J. and Reeder, W., Anal. Chem. , 28 : 1026, (1956).
  • • Indicator for complexometric determination of Ca in the presence of Mg: Anal. Chem., 28, 1026 (1956); Analyst, 106, 227 (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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