6-Aminonicotinaldehyde CAS#: 69879-22-7; ChemWhat Code: 973030
Identification
| Product Name | 6-Aminonicotinaldehyde |
| IUPAC Name | 6-aminopyridine-3-carbaldehyde |
| Molecular Structure |  |
| CAS Registry Number | 69879-22-7 |
| EINECS Number | No data available |
| MDL Number | MFCD09757481 |
| Beilstein Registry Number | No data available |
| Synonyms | 6-amino-3-pyridinecarbaldehyde, 2-amino-1,6-dihydro-pyridine-5-carbaldehyde, 6-aminopyridine-3-carboxaldehyde, 6-aminopyridine-3-carbaldehyde, 6-aminopyridine-3-formate, 6-aminonicotinaldehyde, 6-amino-pyridine-3-carbaldehyde |
| Molecular Formula | C6H6N2O |
| Molecular Weight | 122.13 |
| InChI | InChI=1S/C6H6N2O/c7-6-2-1-5(4-9)3-8-6/h1-4H,(H2,7,8) |
| InChI Key | BMNPVMQSUPTGFD-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(ncc1C=O)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US5028617 | Heteroarylethanol-pyridylalkylamines for controlling animal growth | 1991 |
| US4141977 | Treatment of psoriasis with 6-substituted nicotinamides, 2-substituted pyrazinamides and closely related compounds | 1979 |
Physical Data
| Appearance | Light yellow powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) | Comment (Melting Point) |
| 187 – 189 | ||
| 174 – 175 | ||
| benzene | bei langsamem Erhitzen. | |
| 161 | benzene | auf 160grad vorgeheizter App.. |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 500 |
| COSY (Correlation Spectroscopy), Spectrum | 1H,1H | 75 | |
| HSQC (Heteronuclear Single Quantum Coherence), Spectrum | 1H,13C | dimethylsulfoxide-d6 | |
| HMBC (Heteronuclear Multiple Bond Coherence), Spectrum | 1H,13C | dimethylsulfoxide-d6 | |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 125 |
| DEPT (Distorsionless Enhancement by Polarisation Transfer), Spectrum | 13C | dimethylsulfoxide-d6 | 125 |
| Chemical shifts | 1H | d(4)-methanol | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Original Text (IR Spectroscopy) | Signals, cm-1 |
| Bands | potassium bromide | ||
| Bands | potassium bromide | IR (KBr): 3366, 3121, 1659 cm-1 | 3366, 3121, 1659 |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Log epsilon |
| methanol | 247 | 4.12 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; for 10h; | 91% |
| Stage #1: 4-ethylpiperazine; 6-amino-3-pyridinecarbaldehyde In 1,2-dichloro-ethane at 20℃; for 2h; Stage #2: With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; for 8h; | 91% |
| Stage #1: 4-ethylpiperazine; 6-amino-3-pyridinecarbaldehyde In methanol at 20℃; for 1h; Stage #2: With sodium cyanoborohydride In methanol at 20℃; for 15h; | 800mg |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 122.126 |
| logP | 0.377 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 55.98 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 6-Aminonicotinaldehyde CAS#: 69879-22-7 used as an intermediate of Pomacini. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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