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80459-15-0 molecular structure
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3-[(3-hydroxy-4-nitrosophenyl)(propyl)amino]propane-1-sulfonic acid

ChemBase ID: 158023
Molecular Formular: C12H18N2O5S
Molecular Mass: 302.34672
Monoisotopic Mass: 302.09364269
SMILES and InChIs

SMILES:
CCCN(CCCS(=O)(=O)O)c1ccc(c(c1)O)N=O
Canonical SMILES:
CCCN(c1ccc(c(c1)O)N=O)CCCS(=O)(=O)O
InChI:
InChI=1S/C12H18N2O5S/c1-2-6-14(7-3-8-20(17,18)19)10-4-5-11(13-16)12(15)9-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,17,18,19)
InChIKey:
FNTOMPCYJCXKDL-UHFFFAOYSA-N

Cite this record

CBID:158023 http://www.chembase.cn/molecule-158023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-hydroxy-4-nitrosophenyl)(propyl)amino]propane-1-sulfonic acid
IUPAC Traditional name
3-[(3-hydroxy-4-nitrosophenyl)(propyl)amino]propane-1-sulfonic acid
Synonyms
2-Nitroso-5-(N-propyl-3-sulfopropylamino)phenol
Nitroso-PSAP
3-(3-Hydroxy-4-nitroso-N-propylanilino)propanesulfonic acid
2-亚硝基-5-(N-丙基-3-磺丙氨基)苯酚
亚硝基-PSAP
3-(3-羟基-4-亚硝基-N-丙苯胺)丙磺酸
CAS Number
80459-15-0
MDL Number
MFCD00043018
PubChem SID
24879862
162252159
PubChem CID
3935797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
56040 external link Add to cart Please log in.
Data Source Data ID
PubChem 3935797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2063471  H Acceptors
H Donor LogD (pH = 5.5) -0.5542756 
LogD (pH = 7.4) -0.707577  Log P 0.67751926 
Molar Refractivity 76.8652 cm3 Polarizability 28.876345 Å3
Polar Surface Area 107.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (CHN) expand Show data source
Quality
for spectrophotometric det. of Fe(II) expand Show data source
Empirical Formula (Hill Notation)
C12H18N2O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 56040 external link
Application
Reagent for the determination of Fe(II)-traces
General description
Visit our Titration Center to learn more.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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