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Molecule
Fast Blue Bb
CAS: 120-00-3 · C17H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-00-3
- Molecular Formula
- C17H20N2O3
- Molecular Mass
- 300.36 g/mol
Identifiers
CAS Registry Number
120-00-3
SMILES
CCOc1cc(N=C(O)c2ccccc2)c(OCC)cc1N
InChI Key
CNXZLZNEIYFZGU-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)
Names and Synonyms
- Fast Blue Bb Common Name
- Benzamide, N-(4-amino-2,5-diethoxyphenyl)- Synonym
- Benzanilide, 4′-amino-2′,5′-diethoxy- Synonym
- N-(4-Amino-2,5-diethoxyphenyl)benzamide Synonym
- Blue Salt NBB Synonym
- Brentamine Fast Blue 2B Base Synonym
- Brentamine Fast Blue BB Base Synonym
- Fast Blue EB Base Synonym
- Spectrolene Blue BB Synonym
- 4-Amino-1-(benzoylamino)-3,6-diethoxybenzene Synonym
- 1-Amino-4-(benzoylamino)-2,5-diethoxybenzene Synonym
- 2,5-Diethoxy-4-benzamidoaniline Synonym
- Fast Blue BB Synonym
- 4-Benzamido-2,5-diethoxyaniline Synonym
- NSC 37184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.36 g/mol | CAS Common Chemistry |
| 300.35800000000006 g/mol | RDKit | |
| 300.358 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=C(OCC)C(N)=CC1OCC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CNXZLZNEIYFZGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Fast Blue BB | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.07 Ų | RDKit |
| LogP | 3.7025000000000023 | RDKit |
| 3.7025 | RDKit | |
| Molar Refractivity | 88.46020000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 300.1473925 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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120
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20
0 ppm
| 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.
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MW = 300.36 g/mol. Edit any field — others recompute live.
