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3147-15-7 molecular structure
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2-[(2'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4'-ylmethyl)(carboxymethyl)amino]acetic acid

ChemBase ID: 102352
Molecular Formular: C30H26N2O13
Molecular Mass: 622.53304
Monoisotopic Mass: 622.1434889
SMILES and InChIs

SMILES:
OC(=O)CN(CC(=O)O)Cc1cc2c(Oc3c(ccc(O)c3)C32OC(=O)c2c3cccc2)c(CN(CC(=O)O)CC(=O)O)c1O
Canonical SMILES:
OC(=O)CN(Cc1c(O)c(CN(CC(=O)O)CC(=O)O)cc2c1Oc1cc(O)ccc1C12OC(=O)c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C30H26N2O13/c33-16-5-6-20-22(8-16)44-28-18(10-32(13-25(38)39)14-26(40)41)27(42)15(9-31(11-23(34)35)12-24(36)37)7-21(28)30(20)19-4-2-1-3-17(19)29(43)45-30/h1-8,33,42H,9-14H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKey:
LZWYTBDLXMGUEL-UHFFFAOYSA-N

Cite this record

CBID:102352 http://www.chembase.cn/molecule-102352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4'-ylmethyl)(carboxymethyl)amino]acetic acid
IUPAC Traditional name
[(2'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-ylmethyl)(carboxymethyl)amino]acetic acid
Synonyms
2,4-bis-[N,N'-di-(carboxymethyl)-aminomethyl]fluorescein
DCAF
CAS Number
3147-15-7
EC Number
221-564-6
PubChem SID
162088090
PubChem CID
102942

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 102942 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3955576  H Acceptors 13 
H Donor LogD (pH = 5.5) -9.629354 
LogD (pH = 7.4) -11.967392  Log P -4.012148 
Molar Refractivity 152.6439 cm3 Polarizability 58.20448 Å3
Polar Surface Area 231.67 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
90% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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