≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
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(=CC=C1C#N)NC2=NC=CC(=N2)CO |
|---|---|
| IUPAC Name | 4-[[4-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile |
| InChIKey | LYLDLIOGKMDLLC-UHFFFAOYSA-N |
| INCHI | 1S/C12H10N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,17H,8H2,(H,14,15,16) |
| Isomeric SMILES | C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)CO |
| PubChem CID | 71299231 |
| Molecular Weight | 226.24 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Aniline and substituted anilines Aminopyrimidines and derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols Amines |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzonitrile - Aniline or substituted anilines - Aminopyrimidine - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Hydrocarbon derivative - Aromatic alcohol - Cyanide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Molecular Weight | 226.230 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 226.085 Da |
| Monoisotopic Mass | 226.085 Da |
| Topological Polar Surface Area | 81.800 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 279.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
![4-{[4-(Hydroxymethyl)pyrimidin-2-yl]amino}benzonitrile - ≥97% , CAS No.1393845-77-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)