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1228666-02-1 molecular structure
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1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile

ChemBase ID: 51690
Molecular Formular: C8H7N3O
Molecular Mass: 161.16068
Monoisotopic Mass: 161.05891186
SMILES and InChIs

SMILES:
n1cc(c2c(c1)OCCN2)C#N
Canonical SMILES:
N#Cc1cncc2c1NCCO2
InChI:
InChI=1S/C8H7N3O/c9-3-6-4-10-5-7-8(6)11-1-2-12-7/h4-5,11H,1-2H2
InChIKey:
DVJWNFFEBFNWIU-UHFFFAOYSA-N

Cite this record

CBID:51690 http://www.chembase.cn/molecule-51690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile
IUPAC Traditional name
1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile
Synonyms
2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile
2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile
CAS Number
1228666-02-1
MDL Number
MFCD15530319
PubChem SID
162056453
PubChem CID
46318224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.361885  H Acceptors
H Donor LogD (pH = 5.5) -0.3357145 
LogD (pH = 7.4) -0.24605523  Log P -0.2447485 
Molar Refractivity 44.3107 cm3 Polarizability 16.054607 Å3
Polar Surface Area 57.94 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
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H7N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001274 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

INTERNET

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