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69464-98-8 molecular structure
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4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine

ChemBase ID: 121130
Molecular Formular: C10H10BrN3
Molecular Mass: 252.1105
Monoisotopic Mass: 251.00580934
SMILES and InChIs

SMILES:
c1(n(nc(c1Br)C)c1ccccc1)N
Canonical SMILES:
Cc1nn(c(c1Br)N)c1ccccc1
InChI:
InChI=1S/C10H10BrN3/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3
InChIKey:
KNUGDEKPCNCMIO-UHFFFAOYSA-N

Cite this record

CBID:121130 http://www.chembase.cn/molecule-121130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine
IUPAC Traditional name
4-bromo-5-methyl-2-phenylpyrazol-3-amine
Synonyms
4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine
4-Bromo-5-methyl-2-phenyl-2H-pyrazol-3-ylamine
4-Bromo-3-methyl-1-phenyl-1H-pyrazol-5-ylamine
5-Amino-4-bromo-3-methyl-1-phenyl-1H-pyrazole
4-溴-5-甲基-2-苯基-2H-吡唑-3-基胺
4-溴-3-甲基-1-苯基-1H-吡唑-5-基胺
5-氨基-4-溴-3-甲基-1-苯基-1H-吡唑
CAS Number
69464-98-8
EC Number
232-784-7
MDL Number
MFCD04039926
PubChem SID
162215483
24880681
PubChem CID
4339679

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2167726  LogD (pH = 7.4) 2.219517 
Log P 2.2195523  Molar Refractivity 60.5877 cm3
Polarizability 23.050482 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
103-105°C expand Show data source
103-107 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H10BrN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 573523 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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