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136742-83-1 molecular structure
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1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

ChemBase ID: 50603
Molecular Formular: C7H6N2O2
Molecular Mass: 150.13474
Monoisotopic Mass: 150.04292744
SMILES and InChIs

SMILES:
c1cnc2c(c1)NC(=O)CO2
Canonical SMILES:
C1Oc2ncccc2NC1=O
InChI:
InChI=1S/C7H6N2O2/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)
InChIKey:
ORNSLMJWQDGQFF-UHFFFAOYSA-N

Cite this record

CBID:50603 http://www.chembase.cn/molecule-50603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
IUPAC Traditional name
1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
Synonyms
1H-Pyrido[2,3-b][1,4]oxazin-2(3H)-one
1H-Pyrido[2,3-b][1,4]oxazin-2(3H)-one
1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
CAS Number
136742-83-1
MDL Number
MFCD01549954
PubChem SID
162055366
PubChem CID
15925988

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.863737  H Acceptors
H Donor LogD (pH = 5.5) 0.13117597 
LogD (pH = 7.4) 0.13125442  Log P 0.13139905 
Molar Refractivity 38.9817 cm3 Polarizability 14.312873 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
254 - 256°C expand Show data source
Hydrophobicity(logP)
0.566 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001249 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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