Home > Compound List > Compound details
1112193-37-9 molecular structure
click picture or here to close

1H,2H,3H-pyrido[2,3-b][1,4]oxazine

ChemBase ID: 50665
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
c1cnc2c(c1)NCCO2
Canonical SMILES:
C1COc2c(N1)cccn2
InChI:
InChI=1S/C7H8N2O/c1-2-6-7(9-3-1)10-5-4-8-6/h1-3,8H,4-5H2
InChIKey:
LTWFBZQFHPDLNU-UHFFFAOYSA-N

Cite this record

CBID:50665 http://www.chembase.cn/molecule-50665.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrido[2,3-b][1,4]oxazine
IUPAC Traditional name
1H,2H,3H-pyrido[2,3-b][1,4]oxazine
Synonyms
2,3-Dihydro-1H-pyrido[2,3-b][1,4]oxazine
2,3-Dihydro-1H-pyrido[2,3-b][1,4]oxazine
1H,2H,3H-pyrido[2,3-b][1,4]oxazine
CAS Number
1112193-37-9
MDL Number
MFCD08692103
PubChem SID
162055428
PubChem CID
15127902

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.49208984  LogD (pH = 7.4) 0.49359363 
Log P 0.49361283  Molar Refractivity 38.9026 cm3
Polarizability 14.2099905 Å3 Polar Surface Area 34.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111 - 113°C expand Show data source
Hydrophobicity(logP)
1.481 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)
C7H8N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001247 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle