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25746-81-0 molecular structure
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5-chloro-2-hydroxy-3-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]benzene-1-sulfonic acid

ChemBase ID: 128450
Molecular Formular: C16H13ClN4O5S
Molecular Mass: 408.81622
Monoisotopic Mass: 408.02951822
SMILES and InChIs

SMILES:
O=C1N(c2ccccc2)N=C(C)C1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O
Canonical SMILES:
Clc1cc(/N=N/C2C(=NN(C2=O)c2ccccc2)C)c(c(c1)S(=O)(=O)O)O
InChI:
InChI=1S/C16H13ClN4O5S/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,14,22H,1H3,(H,24,25,26)
InChIKey:
LSFNRVBPDLEXDS-UHFFFAOYSA-N

Cite this record

CBID:128450 http://www.chembase.cn/molecule-128450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-hydroxy-3-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]benzene-1-sulfonic acid
IUPAC Traditional name
5-chloro-2-hydroxy-3-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]benzenesulfonic acid
Synonyms
C.I. 18735
Superchrome Red G
Magracrom Red 5G
Chrome Red 3G
Durochrome Red 5G
Eriochrome Red 4G
Metachrome Red 5G
Monochrome Red 5G
Solochrome Fast Red
Eriochromal Red 4G
Mordant red 19
CAS Number
25746-81-0
PubChem SID
162222757
PubChem CID
5477494
6179841
Wikipedia Title
Mordant_red_19

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.9930234  H Acceptors
H Donor LogD (pH = 5.5) 1.3723562 
LogD (pH = 7.4) 1.3690311  Log P 1.5665098 
Molar Refractivity 98.5628 cm3 Polarizability 37.40656 Å3
Polar Surface Area 131.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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