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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
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ChemBase ID:
102352
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Molecular Formular:
C30H26N2O13
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Molecular Mass:
622.53304
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Monoisotopic Mass:
622.1434889
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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
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Cite this record
CBID:102352 http://www.chembase.cn/molecule-102352.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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[(2'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-ylmethyl)(carboxymethyl)amino]acetic acid
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Synonyms
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2,4-bis-[N,N'-di-(carboxymethyl)-aminomethyl]fluorescein
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DCAF
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CAS Number
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EC 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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1.3955576
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H Acceptors
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13
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H Donor
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6
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LogD (pH = 5.5)
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-9.629354
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LogD (pH = 7.4)
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-11.967392
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Log P
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-4.012148
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Molar Refractivity
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152.6439 cm3
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Polarizability
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58.20448 Å3
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Polar Surface Area
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231.67 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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0°C
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Show
data source
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MSDS Link
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Purity
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90%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent