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6222-44-2 molecular structure
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disodium 5-amino-3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

ChemBase ID: 798190
Molecular Formular: C16H12ClN3Na2O8S2++
Molecular Mass: 519.84432
Monoisotopic Mass: 518.9549726
SMILES and InChIs

SMILES:
[Na+].[Na+].c1(cc2c(c(c1)N)c(c(c(c2)S(=O)(=O)O)N=Nc1c(ccc(c1)Cl)O)O)S(=O)(=O)O
Canonical SMILES:
Clc1ccc(c(c1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)O.[Na+].[Na+]
InChI:
InChI=1S/C16H12ClN3O8S2.2Na/c17-8-1-2-12(21)11(5-8)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-10(18)14(7)16(15)22;;/h1-6,21-22H,18H2,(H,23,24,25)(H,26,27,28);;/q;2*+1
InChIKey:
LXMPQKYJNAPKTC-UHFFFAOYSA-N

Cite this record

CBID:798190 http://www.chembase.cn/molecule-798190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-amino-3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
IUPAC Traditional name
disodium 5-amino-3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
Synonyms
5-amino-3-((5-chloro-2-hydroxyphenyl)azo)-4-hydroxy-2,7-Naphthalenedisulfonic acid disodium salt
CAS Number
6222-44-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10587 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10587 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.9594595  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.8534997 
LogD (pH = 7.4) -2.428424  Log P 0.40776992 
Molar Refractivity 111.5392 cm3 Polarizability 42.714054 Å3
Polar Surface Area 199.94 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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