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MFCD09040753 molecular structure
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2-hydrazinyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzoxazole

ChemBase ID: 280141
Molecular Formular: C11H14N4O3S
Molecular Mass: 282.31886
Monoisotopic Mass: 282.07866133
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2nc(oc2cc1)NN)N1CCCC1
Canonical SMILES:
NNc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCCC1
InChI:
InChI=1S/C11H14N4O3S/c12-14-11-13-9-7-8(3-4-10(9)18-11)19(16,17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,12H2,(H,13,14)
InChIKey:
UBZWUPRKKIWIJS-UHFFFAOYSA-N

Cite this record

CBID:280141 http://www.chembase.cn/molecule-280141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydrazinyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzoxazole
IUPAC Traditional name
2-hydrazinyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzoxazole
Synonyms
2-hydrazino-5-(pyrrolidin-1-ylsulfonyl)-1,3-benzoxazole
MDL Number
MFCD09040753
PubChem SID
180665672
PubChem CID
16228792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87214 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0901296  H Acceptors
H Donor LogD (pH = 5.5) -0.8011922 
LogD (pH = 7.4) -0.8010176  Log P 0.8549384 
Molar Refractivity 71.3954 cm3 Polarizability 28.339624 Å3
Polar Surface Area 101.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.514 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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