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1231953-54-0 molecular structure
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[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine dihydrochloride

ChemBase ID: 45334
Molecular Formular: C8H11Cl2N3S
Molecular Mass: 252.16404
Monoisotopic Mass: 251.00507373
SMILES and InChIs

SMILES:
c1([nH]nc(c1)CN)c1sccc1.Cl.Cl
Canonical SMILES:
NCc1n[nH]c(c1)c1cccs1.Cl.Cl
InChI:
InChI=1S/C8H9N3S.2ClH/c9-5-6-4-7(11-10-6)8-2-1-3-12-8;;/h1-4H,5,9H2,(H,10,11);2*1H
InChIKey:
JENFNKGNKSIHJE-UHFFFAOYSA-N

Cite this record

CBID:45334 http://www.chembase.cn/molecule-45334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine dihydrochloride
IUPAC Traditional name
[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine dihydrochloride
Synonyms
{[5-(2-Thienyl)-1H-pyrazol-3-yl]methyl}amine dihydrochloride
CAS Number
1231953-54-0
MDL Number
MFCD13248805
PubChem SID
162050097
PubChem CID
44236863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44236863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.764216  H Acceptors
H Donor LogD (pH = 5.5) -1.7845867 
LogD (pH = 7.4) -0.137485  Log P 0.82904464 
Molar Refractivity 49.6002 cm3 Polarizability 20.106833 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

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