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1173003-61-6 molecular structure
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5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxylic acid

ChemBase ID: 117045
Molecular Formular: C7H8N2O3
Molecular Mass: 168.15002
Monoisotopic Mass: 168.05349213
SMILES and InChIs

SMILES:
c1(c2n(nc1)CCCO2)C(=O)O
Canonical SMILES:
OC(=O)c1cnn2c1OCCC2
InChI:
InChI=1S/C7H8N2O3/c10-7(11)5-4-8-9-2-1-3-12-6(5)9/h4H,1-3H2,(H,10,11)
InChIKey:
LARVLEBTOMBFRH-UHFFFAOYSA-N

Cite this record

CBID:117045 http://www.chembase.cn/molecule-117045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxylic acid
IUPAC Traditional name
5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxylic acid
Synonyms
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
CAS Number
1173003-61-6
MDL Number
MFCD16547365
PubChem SID
162101844
PubChem CID
52228125

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2147-0929 external link Add to cart Please log in.
Data Source Data ID
PubChem 52228125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.138269  H Acceptors
H Donor LogD (pH = 5.5) -1.5002683 
LogD (pH = 7.4) -3.1968863  Log P -0.12125668 
Molar Refractivity 50.8305 cm3 Polarizability 15.013192 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.0080 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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