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Molecule
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
Identifiers
CAS Registry Number
54375-47-2
SMILES
Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12
InChI Key
RJPSHDMGSVVHFA-UHFFFAOYSA-N
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)
Names and Synonyms
- Calcein Blue Common Name
- Glycine, N-(carboxymethyl)-N-[(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl]- Synonym
- N-(Carboxymethyl)-N-[(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl]glycine Synonym
- Calcein blue Synonym
- 4-Methylumbelliferone-8-methyleneiminodiacetic acid Synonym
- 2-[Carboxymethyl-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.29 g/mol | CAS Common Chemistry |
| 321.285 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 |
| 124.14 Ų | chempirical lib | |
| LogP | 0.7782199999999997 | RDKit |
| 0.7782 | RDKit | |
| Molar Refractivity | 79.43440000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 321.08485182000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 321.29 g/mol. Edit any field — others recompute live.
