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23008-70-0 molecular structure
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2-(1,2-benzoxazol-3-yl)acetohydrazide

ChemBase ID: 40145
Molecular Formular: C9H9N3O2
Molecular Mass: 191.18666
Monoisotopic Mass: 191.06947654
SMILES and InChIs

SMILES:
n1c(CC(=O)NN)c2c(o1)cccc2
Canonical SMILES:
NNC(=O)Cc1noc2c1cccc2
InChI:
InChI=1S/C9H9N3O2/c10-11-9(13)5-7-6-3-1-2-4-8(6)14-12-7/h1-4H,5,10H2,(H,11,13)
InChIKey:
XZUBJBUOPNSVLV-UHFFFAOYSA-N

Cite this record

CBID:40145 http://www.chembase.cn/molecule-40145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,2-benzoxazol-3-yl)acetohydrazide
IUPAC Traditional name
2-(1,2-benzoxazol-3-yl)acetohydrazide
Synonyms
2-(1,2-Benzisoxazol-3-yl)acetohydrazide
CAS Number
23008-70-0
MDL Number
MFCD04117785
PubChem SID
162044908
PubChem CID
2763404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.231594  H Acceptors
H Donor LogD (pH = 5.5) 0.27508748 
LogD (pH = 7.4) 0.27682132  Log P 0.27684942 
Molar Refractivity 51.0696 cm3 Polarizability 20.149115 Å3
Polar Surface Area 81.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 174 °C expand Show data source
172-174°C 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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