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3443-45-6 molecular structure
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4-(pyren-1-yl)butanoic acid

ChemBase ID: 103500
Molecular Formular: C20H16O2
Molecular Mass: 288.33984
Monoisotopic Mass: 288.11502975
SMILES and InChIs

SMILES:
OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
Canonical SMILES:
OC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
InChI:
InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)
InChIKey:
QXYRRCOJHNZVDJ-UHFFFAOYSA-N

Cite this record

CBID:103500 http://www.chembase.cn/molecule-103500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyren-1-yl)butanoic acid
IUPAC Traditional name
4-(pyren-1-yl)butanoic acid
Synonyms
1-Pyrenebutanoic Acid
1-Pyrenylbutyric Acid
4-(1-Pyrene)butanoic Acid
4-(1-Pyrene)butyric Acid
4-(1-Pyrenyl)butanoic Acid
NSC 30833
Pyrene-3-butyric Acid
γ-(3-Pyrenyl)butyric Acid
4-(1-Pyrenyl)butyric acid
1-PYRENEBUTYRIC ACID
PyBA
1-Pyrenebutyric acid
4-(1-芘基)丁酸
1-芘丁酸
CAS Number
3443-45-6
EC Number
222-354-7
MDL Number
MFCD00004141
Beilstein Number
2140554
PubChem SID
24855581
162090953
PubChem CID
76977

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.943805  H Acceptors
H Donor LogD (pH = 5.5) 4.148601 
LogD (pH = 7.4) 2.3883214  Log P 4.810813 
Molar Refractivity 87.2322 cm3 Polarizability 37.53537 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Brownish Yellow Solid expand Show data source
Melting Point
184-186 °C(lit.) expand Show data source
184-186°C expand Show data source
186-188°C expand Show data source
Fluorescence
λex 341 nm; λem 376 nm in methanol expand Show data source
λex 342 nm; λem 395 nm (Reaction product) expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C20H16O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02151982 external link
Reported to be a fluorescent probe for bovine serum.
Sigma Aldrich - 257354 external link
Packaging
1 g in glass bottle
5 g in poly bottle
Toronto Research Chemicals - P980500 external link
1-Pyrenebutyric Acid is a fluorescent probe used to study proteins, lipids, nucleic acids and other biological systems. The fluorescence lifetime of 1-Pyrenebutyric Acid depends on local oxygen and free radical concentration.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • J. Biol. Chem., 244: 6309 (1969).
  • • Masuko, M. et al.: Nucleic Acids Res., 26, 5409 (1998)
  • • Rharass, T. et al.: Anal. Biochem., 357, 1 (1998)
  • • Martins, J. et al.: Biphys. J., 80, 832 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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