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83-64-7 molecular structure
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4-amino-5-hydroxynaphthalene-1-sulfonic acid

ChemBase ID: 138979
Molecular Formular: C10H9NO4S
Molecular Mass: 239.24776
Monoisotopic Mass: 239.02522877
SMILES and InChIs

SMILES:
c1cc2c(ccc(c2c(c1)O)N)S(=O)(=O)O
Canonical SMILES:
Nc1ccc(c2c1c(O)ccc2)S(=O)(=O)O
InChI:
InChI=1S/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/h1-5,12H,11H2,(H,13,14,15)
InChIKey:
LRDIEHDJWYRVPT-UHFFFAOYSA-N

Cite this record

CBID:138979 http://www.chembase.cn/molecule-138979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-hydroxynaphthalene-1-sulfonic acid
IUPAC Traditional name
4-amino-5-hydroxynaphthalene-1-sulfonic acid
Synonyms
4-Amino-5-hydroxy-1-naphthalenesulfonic acid
4-氨基-5-羟基-1-萘磺酸
CAS Number
83-64-7
EC Number
201-491-6
MDL Number
MFCD00003992
PubChem SID
162233230
PubChem CID
6752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
216860 external link Add to cart Please log in.
Data Source Data ID
PubChem 6752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.9819968  H Acceptors
H Donor LogD (pH = 5.5) -1.334816 
LogD (pH = 7.4) -1.3679653  Log P 0.78672767 
Molar Refractivity 59.812 cm3 Polarizability 24.168821 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
QK1295000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2583 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2583 8/PG 2 expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
H2NC10H5(OH)SO3H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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