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2766-77-0 molecular structure
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disodium 8-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-7-oxo-7,8-dihydronaphthalene-1,3-disulfonate

ChemBase ID: 106719
Molecular Formular: C20H12N2Na2O7S2
Molecular Mass: 502.42802
Monoisotopic Mass: 501.9881313
SMILES and InChIs

SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1cc(c2c(C=CC(=O)/C/2=N\Nc2cccc3ccccc23)c1)S(=O)(=O)[O-]
Canonical SMILES:
O=C1C=Cc2c(/C/1=N/Nc1cccc3c1cccc3)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O7S2.2Na/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey:
TUAHFTHBSAWMRI-UHFFFAOYSA-L

Cite this record

CBID:106719 http://www.chembase.cn/molecule-106719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 8-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-7-oxo-7,8-dihydronaphthalene-1,3-disulfonate
IUPAC Traditional name
dipotassium 8-[2-(naphthalen-1-yl)hydrazin-1-ylidene]-7-oxonaphthalene-1,3-disulfonate
Synonyms
CRYSTAL SCARLET
CAS Number
2766-77-0
PubChem SID
162089037
PubChem CID
9577452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05201163 external link Add to cart Please log in.
Data Source Data ID
PubChem 9577452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.2107568  H Acceptors
H Donor LogD (pH = 5.5) -1.0800794 
LogD (pH = 7.4) -1.0803444  Log P 0.14681654 
Molar Refractivity 113.3545 cm3 Polarizability 44.83266 Å3
Polar Surface Area 155.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201163 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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