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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
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ChemBase ID:
154997
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Molecular Formular:
C29H24BrN3O6
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Molecular Mass:
590.42136
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Monoisotopic Mass:
589.0848475
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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
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Cite this record
CBID:154997 http://www.chembase.cn/molecule-154997.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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1-[3-(Succinimidyloxycarbonyl)benzyl]-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.697292
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.37548515
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LogD (pH = 7.4)
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-0.3754796
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Log P
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-0.37547952
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Molar Refractivity
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147.6776 cm3
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Polarizability
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54.12189 Å3
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Polar Surface Area
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102.82 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
53651
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent