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565448-79-5 molecular structure
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1-(3-methylbutyl)-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione

ChemBase ID: 53324
Molecular Formular: C12H14N2O3
Molecular Mass: 234.25116
Monoisotopic Mass: 234.10044232
SMILES and InChIs

SMILES:
c1cnc2c(c1)c(=O)oc(=O)n2CCC(C)C
Canonical SMILES:
CC(CCn1c(=O)oc(=O)c2c1nccc2)C
InChI:
InChI=1S/C12H14N2O3/c1-8(2)5-7-14-10-9(4-3-6-13-10)11(15)17-12(14)16/h3-4,6,8H,5,7H2,1-2H3
InChIKey:
QDBOSPXDVWNBOF-UHFFFAOYSA-N

Cite this record

CBID:53324 http://www.chembase.cn/molecule-53324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylbutyl)-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
IUPAC Traditional name
1-(3-methylbutyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
Synonyms
1-Isopentyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
CAS Number
565448-79-5
MDL Number
MFCD17011896
PubChem SID
162058087
PubChem CID
10236150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 10236150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.327873  LogD (pH = 7.4) 2.3278775 
Log P 2.3278775  Molar Refractivity 61.521 cm3
Polarizability 23.569443 Å3 Polar Surface Area 59.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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