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1006458-47-4 molecular structure
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2-(4-methyl-1H-pyrazol-1-yl)ethan-1-amine

ChemBase ID: 59135
Molecular Formular: C6H11N3
Molecular Mass: 125.17164
Monoisotopic Mass: 125.09529737
SMILES and InChIs

SMILES:
n1cc(cn1CCN)C
Canonical SMILES:
Cc1cn(nc1)CCN
InChI:
InChI=1S/C6H11N3/c1-6-4-8-9(5-6)3-2-7/h4-5H,2-3,7H2,1H3
InChIKey:
NCMDCWBSYIDNHM-UHFFFAOYSA-N

Cite this record

CBID:59135 http://www.chembase.cn/molecule-59135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-1H-pyrazol-1-yl)ethan-1-amine
IUPAC Traditional name
2-(4-methylpyrazol-1-yl)ethanamine
Synonyms
2-(4-methyl-1H-pyrazol-1-yl)ethan-1-amine
[2-(4-Methyl-1H-pyrazol-1-yl)ethyl]amine
2-(4-methyl-1H-pyrazol-1-yl)ethanamine
CAS Number
1006458-47-4
MDL Number
MFCD04967725
PubChem SID
162063898
PubChem CID
19616598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19616598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8826897  LogD (pH = 7.4) -2.056365 
Log P 0.11754345  Molar Refractivity 47.9524 cm3
Polarizability 14.026271 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.089 expand Show data source
Storage Warning
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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