Basic information
- CAS
27199-40-2- Standard SMILES
Clc1ccccc1-c1nc(-c2ccncc2)no1- InChIKey
YXVGPSQAIBDQJD-UHFFFAOYSA-N- Molecular formula
- C13H8ClN3O
- Average molar mass
- 257.67 g/mol
- Monoisotopic mass
- 257.0355896
Overview
Pifexole is a small molecule drug. Pifexole has a monoisotopic molecular weight of 257.04 Da.
Names & identifiers
- Preferred name
- Pifexole
- IUPAC
- 5-(2-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
- English name
- Pifexole
- Molecular formula
- C13H8ClN3O
- Molecular weight
- 257.68
Names & synonyms
Pifexole27199-40-2PifexolRI-64Pifexolum3-(4-Pyridyl)-5-(2-chlorophenyl)-1,2,4-oxadiazoleNSC-305743DTXSID604511736DL76CZNI4-(5-(o-Chlorophenyl)-1,2,4-oxadiazol-3-yl)pyridineDTXCID4025117RefChem:174223
Show more names
4-[5-(o-Chlorophenyl)-1,2,4-oxadiazol-3-yl]pyridine5-(2-Chlorophenyl)-3-(pyridin-4-yl)-1,2,4-oxadiazolePyridine, 4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-
UdarnolPifexole [INN]5-(2-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazoleRJ-64NSC3057434-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]pyridineMLS0007570481,2,4-Oxadiazole, 5-(2-chlorophenyl)-3-(4-pyridyl)-
Database identifiers
- CAS
27199-40-2- PubChem CID
- 65758
- DTXSID
DTXSID6045117- ChEMBL
CHEMBL1402420- UNII
- 36DL76CZNI
- Nikkaji
- J10.723I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 273
Experimental & physicochemical properties
Solubility7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Density
- 1.4372 · 1.4372 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- Water Solubility
- 1.3 g/L · 1.3g/L(37 ºC)
- FDA UNII
- 36 DL76CZNI · 36DL76CZNI
- Toxicity
- 50 oral · LD50 oral in rat: > 5gm/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 oral in rat: > 5gm/kg
Chemistry & industry
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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