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MFCD03618033 molecular structure
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2-(2-hydroxyethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

ChemBase ID: 40875
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
N1C(=O)C(Oc2c1nccc2)CCO
Canonical SMILES:
OCCC1Oc2cccnc2NC1=O
InChI:
InChI=1S/C9H10N2O3/c12-5-3-7-9(13)11-8-6(14-7)2-1-4-10-8/h1-2,4,7,12H,3,5H2,(H,10,11,13)
InChIKey:
XOPGOUFNCUZCBT-UHFFFAOYSA-N

Cite this record

CBID:40875 http://www.chembase.cn/molecule-40875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-hydroxyethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
IUPAC Traditional name
2-(2-hydroxyethyl)-2H,4H-pyrido[3,2-b][1,4]oxazin-3-one
Synonyms
2-(2-Hydroxyethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
MDL Number
MFCD03618033
PubChem SID
162045638
PubChem CID
5168307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5168307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.027402  H Acceptors
H Donor LogD (pH = 5.5) -0.29562268 
LogD (pH = 7.4) -0.28699756  Log P -0.28678694 
Molar Refractivity 49.8847 cm3 Polarizability 18.636879 Å3
Polar Surface Area 71.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148 - 149 °C expand Show data source
148-149°C expand Show data source
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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