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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=C(C=C1)CC(CO)NC2=NC=C(C=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | (2S)-2-[(5-nitropyridin-2-yl)amino]-3-phenylpropan-1-ol |
| InChIKey | XQQHMEFZBTXUTC-LBPRGKRZSA-N |
| INCHI | 1S/C14H15N3O3/c18-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(9-15-14)17(19)20/h1-7,9,12,18H,8,10H2,(H,15,16)/t12-/m0/s1 |
| Isomeric SMILES | C1=CC=C(C=C1)C[C@@H](CO)NC2=NC=C(C=C2)[N+](=O)[O-] |
| PubChem CID | 44630405 |
| Molecular Weight | 273.29 |
| Reaxy-Rn | 3618887 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Amphetamines and derivatives |
| Alternative Parents | Nitroaromatic compounds Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary alcohols Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Amphetamine or derivatives - Nitroaromatic compound - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organic oxide - Organic salt - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
| External Descriptors | Not available |
| Melt Point(°C) | 117 °C |
|---|---|
| Molecular Weight | 273.290 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 273.111 Da |
| Monoisotopic Mass | 273.111 Da |
| Topological Polar Surface Area | 91.000 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 303.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
