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900136-98-3 molecular structure
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3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

ChemBase ID: 31745
Molecular Formular: C9H8N2O3
Molecular Mass: 192.17142
Monoisotopic Mass: 192.05349213
SMILES and InChIs

SMILES:
c12c(onc2C)nc(cc1C(=O)O)C
Canonical SMILES:
Cc1nc2onc(c2c(c1)C(=O)O)C
InChI:
InChI=1S/C9H8N2O3/c1-4-3-6(9(12)13)7-5(2)11-14-8(7)10-4/h3H,1-2H3,(H,12,13)
InChIKey:
FSGQUBXBQDIYBH-UHFFFAOYSA-N

Cite this record

CBID:31745 http://www.chembase.cn/molecule-31745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
IUPAC Traditional name
3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
Synonyms
3,6-Dimethyl-isoxazolo[5,4-b]pyridine-4-carboxylic acid
3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxylic acid
CAS Number
900136-98-3
MDL Number
MFCD08166692
PubChem SID
160995052
PubChem CID
16227229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16227229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.488057  H Acceptors
H Donor LogD (pH = 5.5) -1.5765259 
LogD (pH = 7.4) -2.9521823  Log P 0.42678198 
Molar Refractivity 48.0626 cm3 Polarizability 18.20886 Å3
Polar Surface Area 76.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
233 - 235°C expand Show data source
Hydrophobicity(logP)
1.584 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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