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89976-56-7 molecular structure
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5-methyl-1,2-benzoxazol-3-amine

ChemBase ID: 291927
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
Cc1cc2c(onc2N)cc1
Canonical SMILES:
Cc1ccc2c(c1)c(N)no2
InChI:
InChI=1S/C8H8N2O/c1-5-2-3-7-6(4-5)8(9)10-11-7/h2-4H,1H3,(H2,9,10)
InChIKey:
GNWQLQVKOQHMPF-UHFFFAOYSA-N

Cite this record

CBID:291927 http://www.chembase.cn/molecule-291927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,2-benzoxazol-3-amine
IUPAC Traditional name
5-methyl-1,2-benzoxazol-3-amine
Synonyms
5-Methylbenzo[d]isoxazol-3-amine
CAS Number
89976-56-7
PubChem SID
180677458
PubChem CID
18679292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD237438 Please log in.
Data Source Data ID
PubChem 18679292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.22795  H Acceptors
H Donor LogD (pH = 5.5) 1.6356063 
LogD (pH = 7.4) 1.6356219  Log P 1.635622 
Molar Refractivity 43.8828 cm3 Polarizability 16.728174 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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