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42150-24-3 molecular structure
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2-(1H-pyrazol-4-yl)ethan-1-amine dihydrochloride

ChemBase ID: 17625
Molecular Formular: C5H11Cl2N3
Molecular Mass: 184.06694
Monoisotopic Mass: 183.03300273
SMILES and InChIs

SMILES:
c1(cn[nH]c1)CCN.Cl.Cl
Canonical SMILES:
NCCc1c[nH]nc1.Cl.Cl
InChI:
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-8-4-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKey:
QRNKXBTUKXAGHN-UHFFFAOYSA-N

Cite this record

CBID:17625 http://www.chembase.cn/molecule-17625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-pyrazol-4-yl)ethan-1-amine dihydrochloride
IUPAC Traditional name
2-(1H-pyrazol-4-yl)ethanamine dihydrochloride
Synonyms
2-(1H-Pyrazol-4-yl)-ethylamine dihydrochloride
CAS Number
42150-24-3
MDL Number
MFCD09800617
PubChem SID
160980932
PubChem CID
22451950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
019667 external link Add to cart Please log in.
Data Source Data ID
PubChem 22451950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.522979  H Acceptors
H Donor LogD (pH = 5.5) -3.309903 
LogD (pH = 7.4) -2.5000746  Log P -0.30814055 
Molar Refractivity 32.9738 cm3 Polarizability 12.264745 Å3
Polar Surface Area 54.7 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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