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342897-54-5 molecular structure
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2-methyl-1,3-benzoxazol-4-amine

ChemBase ID: 40199
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
n1c2c(oc1C)cccc2N
Canonical SMILES:
Cc1oc2c(n1)c(N)ccc2
InChI:
InChI=1S/C8H8N2O/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,9H2,1H3
InChIKey:
OEULNBJKLTXMSN-UHFFFAOYSA-N

Cite this record

CBID:40199 http://www.chembase.cn/molecule-40199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,3-benzoxazol-4-amine
IUPAC Traditional name
2-methyl-1,3-benzoxazol-4-amine
Synonyms
2-Methyl-1,3-benzoxazol-4-amine
4-Amino-2-methyl-1,3-benzoxazole
2-Methyl-1,3-benzoxazol-4-amine
CAS Number
342897-54-5
MDL Number
MFCD08276948
PubChem SID
162044962
PubChem CID
10606897

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.357048  H Acceptors
H Donor LogD (pH = 5.5) 0.6139158 
LogD (pH = 7.4) 0.61400306  Log P 0.6140042 
Molar Refractivity 41.8642 cm3 Polarizability 16.726547 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 78 °C expand Show data source
76-78°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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