Basic information
- CAS
108030-77-9- Standard SMILES
COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl- InChIKey
DZVPGIORVGSQMC-UHFFFAOYSA-N- Molecular formula
- C8H6Cl5NO2
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 322.884117
Names & identifiers
- Preferred name
- Penclomedine
- IUPAC
- 3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine
- English name
- penclomedine
- Molecular formula
- C8H6Cl5NO2
- Molecular weight
- 325.4
Names & synonyms
PENCLOMEDINE108030-77-93,5-Dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridineNSC-338720NSC338720NSC 33872066Q80IL7CWDTXSID501483653,5-dichloro-2,4-dimethoxy-6-trichloromethylpyridinePyridine, 3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)-RefChem:170764DTXCID1070856
Show more names
2,4-Dimethoxy-3,5-dichloro-6-(trichloromethyl)pyridine
CRC 88-043,5-dichloro-2,4-dimethoxy-6-(trichloromethyl) pyridineNSC 338720; PENUNII-66Q80IL7CWCCRIS 9406NCIMech_000533PENCLOMEDINE [WHO-DD]SCHEMBL188460
Database identifiers
- CAS
108030-77-9- PubChem CID
- 60203
- DTXSID
DTXSID50148365- ChEMBL
CHEMBL273124- UNII
- 66Q80IL7CW
- Nikkaji
- J401.521E
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 31.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
Solubility
Water < 1 (mg/mL)
Acetate buffer (pH 4) < 1 (mg/mL)
Carbonate buffer (pH 9) < 1 (mg/mL)
0.1 N HCl < 1 (mg/mL)
0.1 N NaOH < 1 (mg/mL)
Ethanol (95 %) 20-25 (mg/mL)
Stability/Shelf Life
Bulk: The bulk substance was found to be stable through 90 days when stored at room temperature and 50 ° C under both light and dark conditions (HPLC). Solution: The compound was found to be stable in DMF /water (50/50,v/v) for at least 72 hr (HPLC).
Physicochemical properties
- Density
- 1.6 · 1.6000 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- Water Solubility
- 0.4 mg/L · 0.4mg/L(25 ºC)
- NCI Dictionary of Cancer Terms
- penclomedine
- FDA UNII
- 66 Q80IL7CW · 66Q80IL7CW
- NCI Drug Dictionary
- penclomedine
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
Upstream & downstream products
Upstream raw materials
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
1 records
Compound notes
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