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82560-12-1 molecular structure
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3-tert-butyl-1H-pyrazol-5-amine

ChemBase ID: 62559
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
c1c(n[nH]c1N)C(C)(C)C
Canonical SMILES:
CC(c1cc([nH]n1)N)(C)C
InChI:
InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)
InChIKey:
ZHBXGHWSVIBUCQ-UHFFFAOYSA-N

Cite this record

CBID:62559 http://www.chembase.cn/molecule-62559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1H-pyrazol-5-amine
5-tert-butyl-1H-pyrazol-3-amine
IUPAC Traditional name
5-tert-butyl-2H-pyrazol-3-amine
5-tert-butyl-1H-pyrazol-3-amine
Synonyms
5-tert-Butyl-2H-pyrazol-3-ylamine
3-(tert-Butyl)-1H-pyrazol-5-amine
5-Amino-3-(tert-butyl)-1H-pyrazole 98%
3-(tert-butyl)-1H-pyrazol-5-amine
3-Amino-5-tert-butyl-1H-pyrazole
5-Amino-3-tert-butyl-1H-pyrazole
3-Amino-5-tert-butylpyrazole
3-tert-butyl-1H-pyrazol-5-amine
5-tert-Butyl-1H-pyrazol-3-amine
3-Amino-5-tert-butyl-1H-pyrazole
3-Amino-5-tert-butylpyrazole
3-氨基-5-叔丁基-1H-吡唑
CAS Number
82560-12-1
MDL Number
MFCD00067987
MFCD00082631
PubChem SID
162028298
PubChem CID
522787

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.588564  H Acceptors
H Donor LogD (pH = 5.5) 1.4485477 
LogD (pH = 7.4) 1.4684418  Log P 1.4687015 
Molar Refractivity 41.993 cm3 Polarizability 15.553561 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-62°C expand Show data source
75-79°C expand Show data source
77-83 °C expand Show data source
78 - 80°C expand Show data source
Hydrophobicity(logP)
1.46 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H13N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732591 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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