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8-Iodo-1-(4-methoxybenzyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one , CAS No.1203499-36-8
Basic Description
Synonyms
8-Iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one | 1203499-36-8 | 8-Iodo-1-(4-methoxybenzyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one, AldrichCPR | MFCD13176669 | 8-iodo-1-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,4]oxazin-2-one | AKOS
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Anisoles
Intermediate Tree Nodes
Not available
Direct Parent
Anisoles
Alternative Parents
Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Aryl iodides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organoiodides Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
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
8-iodo-1-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,4]oxazin-2-one
INCHI
InChI=1S/C15H13IN2O3/c1-20-11-4-2-10(3-5-11)8-18-13(19)9-21-15-14(18)12(16)6-7-17-15/h2-7H,8-9H2,1H3
InChIKey
HHASLJWLUTWBFA-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)CN2C(=O)COC3=NC=CC(=C32)I
Isomeric SMILES
COC1=CC=C(C=C1)CN2C(=O)COC3=NC=CC(=C32)I
WGK Germany
3
PubChem CID
46737982
Molecular Weight
396.18
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
396.180 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
395.997 Da
Monoisotopic Mass
395.997 Da
Topological Polar Surface Area
51.700 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
374.000
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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