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MFCD08445535 molecular structure
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2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine dihydrobromide

ChemBase ID: 91385
Molecular Formular: C7H15Br2N3
Molecular Mass: 301.0221
Monoisotopic Mass: 298.9632715
SMILES and InChIs

SMILES:
[nH]1c(c(CCN)c(n1)C)C.Br.Br
Canonical SMILES:
NCCc1c(C)n[nH]c1C.Br.Br
InChI:
InChI=1S/C7H13N3.2BrH/c1-5-7(3-4-8)6(2)10-9-5;;/h3-4,8H2,1-2H3,(H,9,10);2*1H
InChIKey:
GRHMBYGHVPKFBM-UHFFFAOYSA-N

Cite this record

CBID:91385 http://www.chembase.cn/molecule-91385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine dihydrobromide
IUPAC Traditional name
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine dihydrobromide
Synonyms
4-(2-Aminoethyl)-3,5-dimethyl-1H-pyrazole dihydrobromide
MDL Number
MFCD08445535
PubChem SID
162078084
PubChem CID
44119707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.283825  H Acceptors
H Donor LogD (pH = 5.5) -2.981814 
LogD (pH = 7.4) -2.173877  Log P 0.02279094 
Molar Refractivity 42.715 cm3 Polarizability 15.78837 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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