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889884-60-0 molecular structure
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7-amino-5-chloro-2,3-dihydro-1,3-benzoxazol-2-one

ChemBase ID: 159829
Molecular Formular: C7H5ClN2O2
Molecular Mass: 184.5798
Monoisotopic Mass: 184.00395509
SMILES and InChIs

SMILES:
c1c(cc2c(c1N)oc(=O)[nH]2)Cl
Canonical SMILES:
Nc1cc(Cl)cc2c1oc(=O)[nH]2
InChI:
InChI=1S/C7H5ClN2O2/c8-3-1-4(9)6-5(2-3)10-7(11)12-6/h1-2H,9H2,(H,10,11)
InChIKey:
KFRHLRRYYDOKGV-UHFFFAOYSA-N

Cite this record

CBID:159829 http://www.chembase.cn/molecule-159829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-5-chloro-2,3-dihydro-1,3-benzoxazol-2-one
IUPAC Traditional name
7-amino-5-chloro-3H-1,3-benzoxazol-2-one
Synonyms
7-Amino-5-chloro-2(3H)-benzoxazolone
CAS Number
889884-60-0
PubChem SID
162253964
PubChem CID
29971363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A593875 external link Add to cart
PubChem 29971363 external link
Data Source Data ID Price
TRC
A593875 external link Add to cart Please log in.
Data Source Data ID
PubChem 29971363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.373311  H Acceptors
H Donor LogD (pH = 5.5) 1.1066636 
LogD (pH = 7.4) 1.1023812  Log P 1.1067454 
Molar Refractivity 45.7694 cm3 Polarizability 16.432102 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
>220°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A593875 external link
An intermediate in the synthesis of Bifeprunox, which is used as an antipsychotic compound.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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