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154016-49-6 molecular structure
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[5-(propan-2-yl)-1,2-oxazol-3-yl]methanamine

ChemBase ID: 143944
Molecular Formular: C7H12N2O
Molecular Mass: 140.18298
Monoisotopic Mass: 140.09496301
SMILES and InChIs

SMILES:
CC(C)c1cc(no1)CN
Canonical SMILES:
NCc1noc(c1)C(C)C
InChI:
InChI=1S/C7H12N2O/c1-5(2)7-3-6(4-8)9-10-7/h3,5H,4,8H2,1-2H3
InChIKey:
MSEXFKQRZBKWIM-UHFFFAOYSA-N

Cite this record

CBID:143944 http://www.chembase.cn/molecule-143944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(propan-2-yl)-1,2-oxazol-3-yl]methanamine
IUPAC Traditional name
(5-isopropyl-1,2-oxazol-3-yl)methanamine
Synonyms
1-(5-Isopropyl-3-isoxazolyl)methanamine
1-(5-isopropyl-3-isoxazolyl)methanamine
CAS Number
154016-49-6
MDL Number
MFCD11053996
PubChem SID
162238161
PubChem CID
28065151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8536628  LogD (pH = 7.4) -0.16920093 
Log P 0.63208807  Molar Refractivity 39.5965 cm3
Polarizability 15.123791 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C7H12N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00062 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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