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886361-02-0 molecular structure
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2-butyl-1,3-benzoxazol-4-amine

ChemBase ID: 40198
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
n1c2c(oc1CCCC)cccc2N
Canonical SMILES:
CCCCc1oc2c(n1)c(N)ccc2
InChI:
InChI=1S/C11H14N2O/c1-2-3-7-10-13-11-8(12)5-4-6-9(11)14-10/h4-6H,2-3,7,12H2,1H3
InChIKey:
PKVTUWRAAMTHQM-UHFFFAOYSA-N

Cite this record

CBID:40198 http://www.chembase.cn/molecule-40198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-butyl-1,3-benzoxazol-4-amine
IUPAC Traditional name
2-butyl-1,3-benzoxazol-4-amine
Synonyms
2-Butyl-1,3-benzoxazol-4-amine
2-(But-1-yl)-1,3-benzoxazol-4-amine
4-Amino-2-(but-1-yl)-1,3-benzoxazole
CAS Number
886361-02-0
MDL Number
MFCD08276941
PubChem SID
162044961
PubChem CID
18525966

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.3514  H Acceptors
H Donor LogD (pH = 5.5) 2.2035885 
LogD (pH = 7.4) 2.2036762  Log P 2.2036774 
Molar Refractivity 55.6931 cm3 Polarizability 22.26182 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
Oil 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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