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27030-97-3 molecular structure
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1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 156077
Molecular Formular: C17H11N3O2
Molecular Mass: 289.28814
Monoisotopic Mass: 289.08512661
SMILES and InChIs

SMILES:
c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)N1C(=O)C=CC1=O
Canonical SMILES:
O=C1C=CC(=O)N1c1ccc(cc1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C17H11N3O2/c21-15-9-10-16(22)20(15)12-7-5-11(6-8-12)17-18-13-3-1-2-4-14(13)19-17/h1-10H,(H,18,19)
InChIKey:
NZDOXVCRXDAVII-UHFFFAOYSA-N

Cite this record

CBID:156077 http://www.chembase.cn/molecule-156077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]pyrrole-2,5-dione
Synonyms
BIPM
N-[4-(2-Benzimidazolyl)phenyl]maleimide
CAS Number
27030-97-3
EC Number
248-173-3
MDL Number
MFCD00042767
Beilstein Number
755407
PubChem SID
162250215
24847500
PubChem CID
117909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
12266 external link Add to cart Please log in.
Data Source Data ID
PubChem 117909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.490391  H Acceptors
H Donor LogD (pH = 5.5) 2.406802 
LogD (pH = 7.4) 2.5544443  Log P 2.55676 
Molar Refractivity 92.0378 cm3 Polarizability 32.58289 Å3
Polar Surface Area 66.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 315 nm; λem 365 nm (after derivatization with 2-mercaptoethanol) expand Show data source
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
≥98.0% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C17H11N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12266 external link
Other Notes
Fluorescent probe in proteins, used for microfluorometry of thiol compounds (detection limit: 10-6 m thiol conc.)1; Review2,3
Packaging
1 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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