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312693-54-2 molecular structure
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4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

ChemBase ID: 68996
Molecular Formular: C10H9NO7S2
Molecular Mass: 319.31096
Monoisotopic Mass: 318.98204363
SMILES and InChIs

SMILES:
c1c(cc(c2c(cc(cc12)S(=O)(=O)O)O)N)S(=O)(=O)O
Canonical SMILES:
Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
InChI:
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKey:
APRRQJCCBSJQOQ-UHFFFAOYSA-N

Cite this record

CBID:68996 http://www.chembase.cn/molecule-68996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
IUPAC Traditional name
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
Synonyms
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid
H Acid
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid monosodium salt hydrate
1-amino-8-hydroxyNaphthalene-3,6-disulphonic acid
CAS Number
312693-54-2
90-20-0
MDL Number
MFCD00035728
PubChem SID
24877613
162034726
PubChem CID
7009

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.7404296  H Acceptors
H Donor LogD (pH = 5.5) -4.532451 
LogD (pH = 7.4) -4.590283  Log P -2.228396 
Molar Refractivity 70.4345 cm3 Polarizability 28.914528 Å3
Polar Surface Area 154.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
85% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
H2NC10H4(OH)(SO3H)SO3Na · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528765 external link
Packaging
500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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