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638192-65-1 molecular structure
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1,3-benzoxazole-5-carbaldehyde

ChemBase ID: 292396
Molecular Formular: C8H5NO2
Molecular Mass: 147.1308
Monoisotopic Mass: 147.03202841
SMILES and InChIs

SMILES:
O=Cc1cc2c(ocn2)cc1
Canonical SMILES:
O=Cc1ccc2c(c1)nco2
InChI:
InChI=1S/C8H5NO2/c10-4-6-1-2-8-7(3-6)9-5-11-8/h1-5H
InChIKey:
NOZVUPWWWWWFEV-UHFFFAOYSA-N

Cite this record

CBID:292396 http://www.chembase.cn/molecule-292396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzoxazole-5-carbaldehyde
IUPAC Traditional name
1,3-benzoxazole-5-carbaldehyde
Synonyms
Benzo[d]oxazole-5-carbaldehyde
CAS Number
638192-65-1
PubChem SID
180677927
PubChem CID
22348318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241217 Please log in.
Data Source Data ID
PubChem 22348318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0323675  LogD (pH = 7.4) 1.0323677 
Log P 1.0323677  Molar Refractivity 39.3071 cm3
Polarizability 15.719289 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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