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828300-70-5 molecular structure
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1,2-benzoxazol-6-amine

ChemBase ID: 287569
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
Nc1cc2c(cc1)cno2
Canonical SMILES:
Nc1ccc2c(c1)onc2
InChI:
InChI=1S/C7H6N2O/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2
InChIKey:
PWLPLUATWXICAC-UHFFFAOYSA-N

Cite this record

CBID:287569 http://www.chembase.cn/molecule-287569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-benzoxazol-6-amine
IUPAC Traditional name
1,2-benzoxazol-6-amine
Synonyms
6-Amino-1,2-benzisoxazole
CAS Number
828300-70-5
MDL Number
MFCD06659641
PubChem SID
180673100
PubChem CID
45790038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45790038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5272687  LogD (pH = 7.4) 0.52773714 
Log P 0.52774316  Molar Refractivity 38.5281 cm3
Polarizability 14.964858 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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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