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5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one , CAS No.1045855-18-2
Basic Description
Synonyms
SCHEMBL20597761 | MFCD11052857 | AKOS006309207 | 5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one, AldrichCPR | 1045855-18-2 | 5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one | A906879 | VRB85518 | 5-methoxy-3,4-dihydro-1H-1,8-naphthyridin-2-one | DTXSID
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Naphthyridines
Intermediate Tree Nodes
Not available
Direct Parent
Naphthyridines
Alternative Parents
Alkyl aryl ethers Pyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Naphthyridine - Alkyl aryl ether - Pyridine - Imidolactam - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
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
5-methoxy-3,4-dihydro-1H-1,8-naphthyridin-2-one
INCHI
InChI=1S/C9H10N2O2/c1-13-7-4-5-10-9-6(7)2-3-8(12)11-9/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKey
NCIFEDWUPPJNEZ-UHFFFAOYSA-N
Smiles
COC1=C2CCC(=O)NC2=NC=C1
Isomeric SMILES
COC1=C2CCC(=O)NC2=NC=C1
WGK Germany
3
Molecular Weight
178.19
Reaxy-Rn
34048551
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34048551&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
178.190 g/mol
XLogP3
0.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
178.074 Da
Monoisotopic Mass
178.074 Da
Topological Polar Surface Area
51.200 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
208.000
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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