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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• Acid pKa: -2.0491903
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.55518323
• LogD (pH = 7.4): -0.59728473
• Log P: 3.1927211
• Molar Refractivity: 115.1179 cm^3
• Polarizability: 44.71267 Å^3
• Polar Surface Area: 156.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C; ca 300°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~0.5%; 94% (dry wt.), water <10%; 97%
• Grade: CP; for complexometry; indicator for complexometry (Ca det., Mg detection)
• Impurities: ≤7% water
• Empirical Formula (Hill Notation): C21H14N2O7S

DETAILS

MP Biomedicals - 02157451

Contains an inert diluent.
A useful indicator for calcium titrations with EDTA in the presence of magnesium.

Sigma Aldrich - H3128

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

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

Other Notes
1:200 diluted with potassium sulfate
Legal Information
Cal-Red is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• 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).