Back to Search
Calcein Blue
CAS: 54375-47-2 | C15H15NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54375-47-2
Molecular Formula:
C15H15NO7
Molecular Mass:
321.29 g/mol
Names and Synonyms:
Calcein Blue
Glycine, N-(carboxymethyl)-N-[(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl]-
N-(Carboxymethyl)-N-[(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl]glycine
Calcein blue
4-Methylumbelliferone-8-methyleneiminodiacetic acid
2-[Carboxymethyl-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid
Identifiers:
SMILES:
Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12
InChI:
InChI=1S/C15H15NO7/c1-8-4-14(22)23-15-9(8)2-3-11(17)10(15)5-16(6-12(18)19)7-13(20)21/h2-4,17H,5-7H2,1H3,(H,18,19)(H,20,21)
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 | 321.29 g/mol | CAS Common Chemistry |
| 321.285 g/mol | RDKit | |
| 321.08485182000004 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=CC(O)=C2CN(CC(=O)O)CC(=O)O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO7/c1-8-4-14(22)23-15-9(8)2-3-11(17)10(15)5-16(6-12(18)19)7-13(20)21/h2-4,17H,5-7H2,1H3,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=RJPSHDMGSVVHFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcein blue | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.28 Ų | RDKit |
| LogP | 0.7782199999999997 | RDKit |
| Molar Refractivity | 79.43440000000004 | RDKit |
