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Calcein
CAS: 1461-15-0 | C30H26N2O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1461-15-0
Molecular Formula:
C30H26N2O13
Molecular Mass:
622.54 g/mol
Names and Synonyms:
Calcein
Glycine, N,N′-[(3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-2′,7′-diyl)bis(methylene)]bis[N-(carboxymethyl)-
Fluorescein, 2′,7′-bis[[bis(carboxymethyl)amino]methyl]-
Spiro[isobenzofuran-1(3H),9′-[9H]xanthene], glycine deriv.
N,N′-[(3′,6′-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-2′,7′-diyl)bis(methylene)]bis[N-(carboxymethyl)glycine]
2,7-Bis[N,N-bis(carboxymethyl)aminomethylene]fluorescein
Fluorescein complexon
Acetic acid, [(3′,6′-dihydroxy-2′,7′-fluorandiyl)bis(methylenenitrilo)]tetra-
Calcein
Fluorexon
Oftasceine
NSC 298193
2,2′,2′′,2′′′-(((3′,6′-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-2′,7′-diyl)bis(methylene))bis(azanetriyl))tetraacetic acid
2-[[7′-[[Bis(carboxymethyl)amino]methyl]-3′,6′-dihydroxy-3-oxospiro[2-benzofuran-1,9′-xanthene]-2′-yl]methyl-(carboxymethyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.54 g/mol | CAS Common Chemistry |
| 622.5390000000003 g/mol | RDKit | |
| 622.1434888919999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcein | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC=1C=C2C(OC3=CC(O)=C(C=C3C42OC(=O)C=5C=CC=CC54)CN(CC(=O)O)CC(=O)O)=CC1O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=DEGAKNSWVGKMLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcein | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 231.66999999999996 Ų | RDKit |
| LogP | 1.6082 | RDKit |
| Molar Refractivity | 149.1242999999999 | RDKit |
