| Canonical Smiles | CNCC(C1=CC(=C(C=C1)O)O)O.Cl |
|---|---|
| IUPAC Name | 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride |
| InChIKey | ATADHKWKHYVBTJ-FVGYRXGTSA-N |
| INCHI | 1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1 |
| Isomeric SMILES | CNC[C@@H](C1=CC(=C(C=C1)O)O)O.Cl |
| UN Number | 2811 |
| Packing Group | I |
| Molecular Weight | 219.67 |
| Reaxy-Rn | 4019338 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4019338&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Benzenediols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Catechols |
| Alternative Parents | Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic alcohol - Hydrochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety. |
| External Descriptors | hydrochloride |
| Molecular Weight | 219.660 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 219.066 Da |
| Monoisotopic Mass | 219.066 Da |
| Topological Polar Surface Area | 72.700 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 154.000 |
| 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 | 2 |
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