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61-80-3 molecular structure
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5-chloro-1,3-benzoxazol-2-amine

ChemBase ID: 72137
Molecular Formular: C7H5ClN2O
Molecular Mass: 168.5804
Monoisotopic Mass: 168.00904047
SMILES and InChIs

SMILES:
n1c(oc2c1cc(cc2)Cl)N
Canonical SMILES:
Clc1ccc2c(c1)nc(o2)N
InChI:
InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
InChIKey:
YGCODSQDUUUKIV-UHFFFAOYSA-N

Cite this record

CBID:72137 http://www.chembase.cn/molecule-72137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1,3-benzoxazol-2-amine
IUPAC Traditional name
flexin
5-chloro-1,3-benzoxazol-2-amine
Synonyms
5-Chloro-1,3-benzoxazol-2-amine
2-AMINO-5-CHLOROBENZOXAZOLE
Zoxazolamine
2-Amino-5-chlorobenzoxazole
5-Chloro-2-benzoxazolamine
2-Amino-5-chlorobenzoxazole
5-Chloro-1,3-benzoxazol-2-amine
5-Chloro-2-aminobenzoxazole
5-Chlorobenzoxazol-2-ylamine
Deflexol
Flexilon
Flexin
McN-485
NSC 24995
Zoxamin
Zoxine
Zoxazolamine
氯苯唑胺
2-氨基-5-氯苯并噁唑
CAS Number
61-80-3
EC Number
200-519-4
MDL Number
MFCD00005770
PubChem SID
24890884
162037293
PubChem CID
6103

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.866125  H Acceptors
H Donor LogD (pH = 5.5) 1.779053 
LogD (pH = 7.4) 1.7792317  Log P 1.7792342 
Molar Refractivity 41.7016 cm3 Polarizability 16.834984 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Dark Brown Solid expand Show data source
Melting Point
181-184 °C(lit.) expand Show data source
182 - 184°C expand Show data source
183-185°C expand Show data source
184-185°C expand Show data source
Hydrophobicity(logP)
1.893 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DM4550000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
S:25-26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C7H5ClN2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05201504 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A45807 external link
Packaging
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A45807.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - Z700950 external link
Centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tomaszeski, J.E., et al.: Arch. Biochem. Biophys., 176, 788 (1976)
  • • M van der Graaff, et al.: Drug Metab. Dispos., 14, 331 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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