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62821-90-3 molecular structure
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2-(3-methyl-1H-pyrazol-1-yl)ethan-1-amine

ChemBase ID: 23996
Molecular Formular: C6H11N3
Molecular Mass: 125.17164
Monoisotopic Mass: 125.09529737
SMILES and InChIs

SMILES:
n1n(ccc1C)CCN
Canonical SMILES:
Cc1ccn(n1)CCN
InChI:
InChI=1S/C6H11N3/c1-6-2-4-9(8-6)5-3-7/h2,4H,3,5,7H2,1H3
InChIKey:
UMRSLQAZFZWQKA-UHFFFAOYSA-N

Cite this record

CBID:23996 http://www.chembase.cn/molecule-23996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methyl-1H-pyrazol-1-yl)ethan-1-amine
IUPAC Traditional name
2-(3-methylpyrazol-1-yl)ethanamine
Synonyms
2-(3-Methyl-pyrazol-1-yl)-ethylamine
2-(3-methyl-1H-pyrazol-1-yl)ethanamine
CAS Number
62821-90-3
MDL Number
MFCD01822277
PubChem SID
160987303
PubChem CID
3157297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3157297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2654812  LogD (pH = 7.4) -2.438426 
Log P -0.26450777  Molar Refractivity 47.5027 cm3
Polarizability 14.023607 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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