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72745-76-7 molecular structure
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2-methyl-1,3-benzoxazol-5-amine

ChemBase ID: 41732
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
n1c2c(oc1C)ccc(c2)N
Canonical SMILES:
Nc1ccc2c(c1)nc(o2)C
InChI:
InChI=1S/C8H8N2O/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,9H2,1H3
InChIKey:
FECYTFWPNCBIHC-UHFFFAOYSA-N

Cite this record

CBID:41732 http://www.chembase.cn/molecule-41732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,3-benzoxazol-5-amine
IUPAC Traditional name
2-methyl-1,3-benzoxazol-5-amine
Synonyms
2-Methyl-1,3-benzoxazol-5-amine
2-Methyl-1,3-benzoxazol-5-amine
5-Amino-2-methyl-1,3-benzoxazole
CAS Number
72745-76-7
MDL Number
MFCD00628970
PubChem SID
162046495
PubChem CID
737920

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.61279225  LogD (pH = 7.4) 0.6139889 
Log P 0.6140042  Molar Refractivity 41.8642 cm3
Polarizability 16.722 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
50 - 53 °C expand Show data source
50-53°C expand Show data source
72 - 74°C expand Show data source
72-75°C expand Show data source
Boiling Point
165°C/8mm expand Show data source
Hydrophobicity(logP)
1.132 expand Show data source
Storage Warning
Harmful/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
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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