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24160-33-6 molecular structure
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5-chloro(4,6-2H2)-1,3-benzoxazol-2-amine

ChemBase ID: 179684
Molecular Formular: C7H5ClN2O
Molecular Mass: 168.5804
Monoisotopic Mass: 168.00904047
SMILES and InChIs

SMILES:
c1c(cc2c(c1)oc(n2)N)Cl
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:179684 http://www.chembase.cn/molecule-179684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro(4,6-2H2)-1,3-benzoxazol-2-amine
IUPAC Traditional name
5-chloro(4,6-2H2)-1,3-benzoxazol-2-amine
Synonyms
5-Chloro-2-benzoxazolamine-d2
2-Amino-5-chlorobenzoxazole-d2
5-Chloro-1,3-benzoxazol-2-amine-d2
5-Chloro-2-aminobenzoxazole-d2
5-Chlorobenzoxazol-2-ylamine-d2
Deflexol-d2
Flexilon-d2
Flexin-d2
McN-485-d2
NSC 24995-d2
Zoxamin-d2
Zoxine-d2
Zoxazolamine-d2
CAS Number
24160-33-6
PubChem SID
164235594
PubChem CID
46783617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z700952 external link Add to cart
PubChem 46783617 external link
Data Source Data ID Price
TRC
Z700952 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783617 external link

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 16.8334 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Z700952 external link
Labelled Zoxazolamine. 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

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  • • 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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