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Calcein

CAT: 0127-BUP17456-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17456-01Size:50 mg
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CAS Number
1461-15-0
Synonyms
Fluorexon
Purity
=98%
Smiles
OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O

Chemical Information

Calcein

Calcein is a xanthene dye. It has a role as a fluorochrome. It is functionally related to a fluoran.

CAS Number1461-15-0
PubChem CID65079
IUPAC Name2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid
Molecular FormulaC30H26N2O13
Molecular Weight622.5
XLogP-3.1
Topological Polar Surface Area232
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity1070
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)OC5=C3C=C(C(=C5)O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
DEGAKNSWVGKMLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Calcein
CAS: 1461-15-0
CID: 65079
Formula: C30H26N2O13
MW: 622.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.5
XLogP3-3.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass622.14348889
Monoisotopic Mass622.14348889
Topological Polar Surface Area232 Ų
Heavy Atom Count45
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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