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1228665-92-6 molecular structure
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1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid

ChemBase ID: 51691
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
n1cc(c2c(c1)OCCN2)C(=O)O
Canonical SMILES:
OC(=O)c1cncc2c1NCCO2
InChI:
InChI=1S/C8H8N2O3/c11-8(12)5-3-9-4-6-7(5)10-1-2-13-6/h3-4,10H,1-2H2,(H,11,12)
InChIKey:
BGWLZCXLMXVDDI-UHFFFAOYSA-N

Cite this record

CBID:51691 http://www.chembase.cn/molecule-51691.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-carboxylic acid
IUPAC Traditional name
1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid
Synonyms
2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid
2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid
CAS Number
1228665-92-6
MDL Number
MFCD15530320
PubChem SID
162056454
PubChem CID
46318225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.602366  H Acceptors
H Donor LogD (pH = 5.5) -1.0076368 
LogD (pH = 7.4) -1.0357745  Log P -1.0086871 
Molar Refractivity 45.8453 cm3 Polarizability 16.631058 Å3
Polar Surface Area 71.45 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)
C8H8N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001275 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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