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MFCD06739052 molecular structure
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[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine dihydrochloride

ChemBase ID: 15844
Molecular Formular: C7H15Cl2N3
Molecular Mass: 212.1201
Monoisotopic Mass: 211.06430286
SMILES and InChIs

SMILES:
c1(c(n[nH]c1C)C)CNC.Cl.Cl
Canonical SMILES:
CNCc1c(C)n[nH]c1C.Cl.Cl
InChI:
InChI=1S/C7H13N3.2ClH/c1-5-7(4-8-3)6(2)10-9-5;;/h8H,4H2,1-3H3,(H,9,10);2*1H
InChIKey:
HNFFMGAVBDGFOG-UHFFFAOYSA-N

Cite this record

CBID:15844 http://www.chembase.cn/molecule-15844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine dihydrochloride
IUPAC Traditional name
[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine dihydrochloride
Synonyms
[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]methylamine dihydrochloride
MDL Number
MFCD06739052
PubChem SID
160979151
PubChem CID
45075090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45075090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.049624  H Acceptors
H Donor LogD (pH = 5.5) -2.9360552 
LogD (pH = 7.4) -1.5883708  Log P 0.16671012 
Molar Refractivity 42.7346 cm3 Polarizability 15.863723 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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