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Methyl 4-(6-aminopyridin-3-yl)benzoate - 96%, high purity , CAS No.222986-49-4
Basic Description
Synonyms
Methyl 4-(6-aminopyridin-3-yl)benzoate | 222986-49-4 | 4-(6-Amino-pyridin-3-yl)-benzoic acid methyl ester | Methyl 4-(6-amino-3-pyridinyl)benzoate | Methyl4-(6-aminopyridin-3-yl)benzoate | SCHEMBL5543060 | DTXSID30627683 | PTTPOCCDBYFBGP-UHFFFAOYSA-N | XIA98649 | MFCD06802
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Phenylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyridines
Alternative Parents
Benzoic acid esters Benzoyl derivatives Aminopyridines and derivatives Imidolactams Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-phenylpyridine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Imidolactam - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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
methyl 4-(6-aminopyridin-3-yl)benzoate
INCHI
InChI=1S/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)11-6-7-12(14)15-8-11/h2-8H,1H3,(H2,14,15)
InChIKey
PTTPOCCDBYFBGP-UHFFFAOYSA-N
Smiles
COC(=O)C1=CC=C(C=C1)C2=CN=C(C=C2)N
Isomeric SMILES
COC(=O)C1=CC=C(C=C1)C2=CN=C(C=C2)N
Molecular Weight
228.2
Reaxy-Rn
14125101
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14125101&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
228.250 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
228.09 Da
Monoisotopic Mass
228.09 Da
Topological Polar Surface Area
65.200 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
262.000
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
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