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146941-72-2 molecular structure
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4-bromo-1-methyl-1H-pyrazol-3-amine

ChemBase ID: 91791
Molecular Formular: C4H6BrN3
Molecular Mass: 176.01454
Monoisotopic Mass: 174.97450921
SMILES and InChIs

SMILES:
n1c(c(cn1C)Br)N
Canonical SMILES:
Cn1cc(c(n1)N)Br
InChI:
InChI=1S/C4H6BrN3/c1-8-2-3(5)4(6)7-8/h2H,1H3,(H2,6,7)
InChIKey:
WYPUMGAZSVZUGJ-UHFFFAOYSA-N

Cite this record

CBID:91791 http://www.chembase.cn/molecule-91791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methyl-1H-pyrazol-3-amine
IUPAC Traditional name
4-bromo-1-methylpyrazol-3-amine
Synonyms
4-Bromo-1-methyl-1H-pyrazol-3-amine
3-Amino-4-bromo-1-methyl-1H-pyrazole 98%
4-bromo-1-methyl-1H-pyrazol-3-amine
4-Bromo-5-methyl-1H-pyrazol-3-amine
3-Amino-4-bromo-1-methyl-1H-pyrazole
3-氨基-4-溴-1-甲基吡唑
CAS Number
146941-72-2
MDL Number
MFCD00663065
PubChem SID
162078490
PubChem CID
2735283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.042746  H Acceptors
H Donor LogD (pH = 5.5) 0.9337258 
LogD (pH = 7.4) 0.9353691  Log P 0.93539006 
Molar Refractivity 47.5981 cm3 Polarizability 13.04723 Å3
Polar Surface Area 43.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-100°C expand Show data source
96-98°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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