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Pirbuterol Dihydrochloride , CAS No.38029-10-6
Basic Description
Synonyms
2,6-PYRIDINEDIMETHANOL, .ALPHA.6-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-3-HYDROXY-, DIHYDROCHLORIDE | 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;dihydrochloride | NSC 355078 | CHEBI:32012 | 6-(2-(tert-Butylamino)-1-hydroxyethyl)-3-hy
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Hydroxypyridines
Intermediate Tree Nodes
Not available
Direct Parent
Hydroxypyridines
Alternative Parents
Aralkylamines Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Hydroxypyridine - Aralkylamine - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Hydrochloride - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;dihydrochloride
INCHI
InChI=1S/C12H20N2O3.2ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;;/h4-5,11,13,15-17H,6-7H2,1-3H3;2*1H
InChIKey
XIDFCZTVVCWBGN-UHFFFAOYSA-N
Smiles
CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O.Cl.Cl
Isomeric SMILES
CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O.Cl.Cl
PubChem CID
68658
Molecular Weight
313.22
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
313.220 g/mol
XLogP3
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
312.101 Da
Monoisotopic Mass
312.101 Da
Topological Polar Surface Area
85.600 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
230.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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