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3086-44-0 molecular structure
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3'-amino-6'-hydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

ChemBase ID: 154043
Molecular Formular: C20H13NO4
Molecular Mass: 331.32152
Monoisotopic Mass: 331.0844579
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)N
Canonical SMILES:
Nc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O
InChI:
InChI=1S/C20H13NO4/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,22H,21H2
InChIKey:
OKFGUUIODGPPLE-UHFFFAOYSA-N

Cite this record

CBID:154043 http://www.chembase.cn/molecule-154043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3'-amino-6'-hydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
IUPAC Traditional name
3'-amino-6'-hydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one
Synonyms
3′-Amino-6′-hydroxy-fluoran
Rhodol
CAS Number
3086-44-0
MDL Number
MFCD04972343
PubChem SID
162248182
PubChem CID
12314937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
67806 external link Add to cart Please log in.
Data Source Data ID
PubChem 12314937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.020226  H Acceptors
H Donor LogD (pH = 5.5) 3.3516438 
LogD (pH = 7.4) 3.3447177  Log P 3.3549821 
Molar Refractivity 93.9396 cm3 Polarizability 34.932606 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 492 nm; λem 516 nm in 0.1 M phosphate pH 7.0 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥85% (HPCE) expand Show data source
Empirical Formula (Hill Notation)
C20H13NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 67806 external link
Application
Rhodol is a strongly fluorescent dye. It is a structural hybrid of fluorescein and rhodamine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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