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86-65-7 molecular structure
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7-aminonaphthalene-1,3-disulfonic acid

ChemBase ID: 286992
Molecular Formular: C10H9NO6S2
Molecular Mass: 303.31156
Monoisotopic Mass: 302.98712901
SMILES and InChIs

SMILES:
Nc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES:
Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
InChI:
InChI=1S/C10H9NO6S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKey:
CMOLPZZVECHXKN-UHFFFAOYSA-N

Cite this record

CBID:286992 http://www.chembase.cn/molecule-286992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-aminonaphthalene-1,3-disulfonic acid
IUPAC Traditional name
7-aminonaphthalene-1,3-disulfonic acid
Synonyms
7-Aminonaphthalene-1,3-disulfonic acid
7-amino-1,3-Naphthalenedisulfonic acid
CAS Number
86-65-7
MDL Number
MFCD00003991
PubChem SID
180672523
PubChem CID
6851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.815003  H Acceptors
H Donor LogD (pH = 5.5) -3.848411 
LogD (pH = 7.4) -4.248632  Log P -1.6005224 
Molar Refractivity 68.4536 cm3 Polarizability 28.244373 Å3
Polar Surface Area 134.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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