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155863-03-9 molecular structure
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4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-[(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)methyl]pyridin-1-ium bromide

ChemBase ID: 154997
Molecular Formular: C29H24BrN3O6
Molecular Mass: 590.42136
Monoisotopic Mass: 589.0848475
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)ON1C(=O)CCC1=O)C[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
Canonical SMILES:
O=C1CCC(=O)N1OC(=O)c1cccc(c1)C[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
InChI:
InChI=1S/C29H24N3O6.BrH/c33-26-8-9-27(34)32(26)38-29(35)23-4-1-3-19(15-23)18-31-12-10-20(11-13-31)25-17-30-28(37-25)22-6-7-24-21(16-22)5-2-14-36-24;/h1,3-4,6-7,10-13,15-17H,2,5,8-9,14,18H2;1H/q+1;/p-1
InChIKey:
LSKYMYVQAVWWBK-UHFFFAOYSA-M

Cite this record

CBID:154997 http://www.chembase.cn/molecule-154997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-[(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)methyl]pyridin-1-ium bromide
IUPAC Traditional name
4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-[(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)methyl]pyridin-1-ium bromide
Synonyms
1-[3-(Succinimidyloxycarbonyl)benzyl]-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide
CAS Number
155863-03-9
MDL Number
MFCD08277009
PubChem SID
162249135
24878165
PubChem CID
10031335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
53651 external link Add to cart Please log in.
Data Source Data ID
PubChem 10031335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.697292  H Acceptors
H Donor LogD (pH = 5.5) -0.37548515 
LogD (pH = 7.4) -0.3754796  Log P -0.37547952 
Molar Refractivity 147.6776 cm3 Polarizability 54.12189 Å3
Polar Surface Area 102.82 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 387 nm; λem 536 nm in 0.1 M phosphate pH 7.0 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Storage Temperature
-20°C expand Show data source
Purity
≥90% (coupling to amines) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C29H24BrN3O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53651 external link
General description
New class of highly photostable, water soluble fluorescent labels with large Stoke′s shift, high QY in aqueous media and pH tolerance. Major disadvantage: rel. low extinction coefficient (Ε slightly >20′000 in EtOH)1.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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