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108446-79-3 molecular structure
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3-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid

ChemBase ID: 139704
Molecular Formular: C18H15ClN2O2
Molecular Mass: 326.7769
Monoisotopic Mass: 326.08220541
SMILES and InChIs

SMILES:
c1ccc(cc1)n1cc(c(n1)c1ccc(cc1)Cl)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
InChI:
InChI=1S/C18H15ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-7,9-10,12H,8,11H2,(H,22,23)
InChIKey:
VMLJRLMYIOMLFC-UHFFFAOYSA-N

Cite this record

CBID:139704 http://www.chembase.cn/molecule-139704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid
IUPAC Traditional name
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]propanoic acid
Synonyms
3-(4-Chlorophenyl)-1-phenylpyrazole-4-propionic acid
3-(4-氯苯基)-1-苯基吡唑-4-丙酸
CAS Number
108446-79-3
MDL Number
MFCD02714772
PubChem SID
162233952
24884395
PubChem CID
13661656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
659037 external link Add to cart Please log in.
Data Source Data ID
PubChem 13661656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4006686  H Acceptors
H Donor LogD (pH = 5.5) 3.6468246 
LogD (pH = 7.4) 1.8904661  Log P 4.7785015 
Molar Refractivity 89.8973 cm3 Polarizability 36.25504 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-157 °C 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
26-36 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-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C18H15ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659037 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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