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Molecule
5-Br-Padap
CAS: 14337-53-2 · C15H17BrN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14337-53-2
- Molecular Formula
- C15H17BrN4O
- Molecular Mass
- 349.23 g/mol
Identifiers
CAS Registry Number
14337-53-2
SMILES
CCN(CC)c1ccc(N=Nc2ccc(Br)cn2)c(O)c1
InChI Key
HNVCXDAVEHOIBP-UHFFFAOYSA-N
InChI
InChI=1S/C15H17BrN4O/c1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15/h5-10,21H,3-4H2,1-2H3
Names and Synonyms
- 5-Br-Padap Systematic Name
- Phenol, 2-[2-(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)- Synonym
- Phenol, 2-[(5-bromo-2-pyridyl)azo]-5-(diethylamino)- Synonym
- Phenol, 2-[(5-bromo-2-pyridinyl)azo]-5-(diethylamino)- Synonym
- 2-[2-(5-Bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol Synonym
- 2-(5-Bromo-2-pyridylazo)-5-(diethylamino)phenol Synonym
- 5-Br-PADAP Synonym
- 2-(5-Bromo-2-pyridinylazo)-5-(diethylamino)phenol Synonym
- 2-(5′-Bromo-2′-pyridylazo)-5-(diethylamino)phenol Synonym
- 5-Bromo-PADAP Synonym
- 5-Bromo-DEPAP Synonym
- 2-(5-Bromo-2-pyridylazo)-5-diethylaminephenol Synonym
- NSC 367081 Synonym
- 5-Br-DEPAP Synonym
- 2-((5-Bromopyridin-2-yl)diazenyl)-5-(diethylamino)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.23 g/mol | CAS Common Chemistry |
| 349.232 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(N=NC2=CC=C(C=C2O)N(CC)CC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17BrN4O/c1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15/h5-10,21H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNVCXDAVEHOIBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | 5-Br-PADAP | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.08 Ų | RDKit |
| 60.32 Ų | chempirical lib | |
| LogP | 4.811300000000004 | RDKit |
| 4.8113 | RDKit | |
| Molar Refractivity | 87.78080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 348.058573264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 349.23 g/mol. Edit any field — others recompute live.
