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10130-48-0 molecular structure
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disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate

ChemBase ID: 136842
Molecular Formular: C25H20N4Na2O10S3
Molecular Mass: 678.62164
Monoisotopic Mass: 678.01369442
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)NC(=O)C)O)S(=O)(=O)[O-].[Na+].[Na+]
Canonical SMILES:
CC(=O)Nc1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C25H22N4O10S3.2Na/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
InChIKey:
RHEGITQOJDSUSE-UHFFFAOYSA-L

Cite this record

CBID:136842 http://www.chembase.cn/molecule-136842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate
IUPAC Traditional name
disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate
Synonyms
Acid Violet 5
CAS Number
10130-48-0
EC Number
233-366-7
MDL Number
MFCD00003947
PubChem SID
24852557
162231110
PubChem CID
9575964
Color Index Number
18125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
210803 external link Add to cart Please log in.
Data Source Data ID
PubChem 9575964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.0500655  H Acceptors 12 
H Donor LogD (pH = 5.5) -1.0914663 
LogD (pH = 7.4) -1.3235267  Log P -0.48699206 
Molar Refractivity 154.5461 cm3 Polarizability 60.336678 Å3
Polar Surface Area 234.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 527 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C25H20N4Na2O10S3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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