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52112-66-0 molecular structure
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6-bromo-1,3-benzoxazol-2-amine

ChemBase ID: 289492
Molecular Formular: C7H5BrN2O
Molecular Mass: 213.0314
Monoisotopic Mass: 211.95852479
SMILES and InChIs

SMILES:
Nc1nc2c(o1)cc(Br)cc2
Canonical SMILES:
Brc1ccc2c(c1)oc(n2)N
InChI:
InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
InChIKey:
APUYIVHTTCCVMF-UHFFFAOYSA-N

Cite this record

CBID:289492 http://www.chembase.cn/molecule-289492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,3-benzoxazol-2-amine
IUPAC Traditional name
benzoxazole, 2-amino-6-bromo-
Synonyms
2-Amino-6-bromobenzoxazole
CAS Number
52112-66-0
MDL Number
MFCD01664214
PubChem SID
180675023
PubChem CID
40235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD222544 Please log in.
Data Source Data ID
PubChem 40235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.85961  H Acceptors
H Donor LogD (pH = 5.5) 1.943684 
LogD (pH = 7.4) 1.9439387  Log P 1.9439421 
Molar Refractivity 44.5196 cm3 Polarizability 17.77768 Å3
Polar Surface Area 52.05 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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