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400877-05-6 molecular structure
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(1-methyl-1H-pyrazol-4-yl)methanamine

ChemBase ID: 24519
Molecular Formular: C5H9N3
Molecular Mass: 111.14506
Monoisotopic Mass: 111.0796473
SMILES and InChIs

SMILES:
n1n(cc(c1)CN)C
Canonical SMILES:
NCc1cnn(c1)C
InChI:
InChI=1S/C5H9N3/c1-8-4-5(2-6)3-7-8/h3-4H,2,6H2,1H3
InChIKey:
KFTRXTSNTQSGNE-UHFFFAOYSA-N

Cite this record

CBID:24519 http://www.chembase.cn/molecule-24519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1H-pyrazol-4-yl)methanamine
IUPAC Traditional name
(1-methylpyrazol-4-yl)methanamine
Synonyms
(1-methyl-1H-pyrazol-4-yl)methanamine
1-(1-methyl-1H-pyrazol-4-yl)methanamine
(1-Methyl-1H-pyrazol-4-yl)methylamine
C-(1-Methyl-1H-pyrazol-4-yl)-methylamine
4-Aminomethyl-1-methylpyrazole
CAS Number
400877-05-6
MDL Number
MFCD02090924
PubChem SID
160987826
PubChem CID
671225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4003403  LogD (pH = 7.4) -2.1539252 
Log P -0.4731257  Molar Refractivity 43.4348 cm3
Polarizability 12.25878 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)
Partition Coefficient
-0.863 expand Show data source
Hydrophobicity(logP)
-0.791 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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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