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1016776-39-8 molecular structure
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2-(propan-2-yl)-1,3-benzoxazol-5-amine

ChemBase ID: 256291
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
n1c(oc2c1cc(N)cc2)C(C)C
Canonical SMILES:
Nc1ccc2c(c1)nc(o2)C(C)C
InChI:
InChI=1S/C10H12N2O/c1-6(2)10-12-8-5-7(11)3-4-9(8)13-10/h3-6H,11H2,1-2H3
InChIKey:
WFRDNWDYUJHLHA-UHFFFAOYSA-N

Cite this record

CBID:256291 http://www.chembase.cn/molecule-256291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)-1,3-benzoxazol-5-amine
IUPAC Traditional name
2-isopropyl-1,3-benzoxazol-5-amine
Synonyms
2-isopropyl-1,3-benzoxazol-5-amine
CAS Number
1016776-39-8
MDL Number
MFCD09934235
PubChem SID
164312201
PubChem CID
24695642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-36093 external link Add to cart Please log in.
Data Source Data ID
PubChem 24695642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8563265  LogD (pH = 7.4) 1.8575112 
Log P 1.8575263  Molar Refractivity 51.0656 cm3
Polarizability 20.411535 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.06 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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