Basic information
- CAS
1997296-62-4- Standard SMILES
[O-][n+]1cnn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1- InChIKey
QEEPILPFZHXTDA-UHFFFAOYSA-N- Molecular formula
- C13H12F2N6O2
- Average molar mass
- 322.27 g/mol
- Monoisotopic mass
- 322.09897997
Names & identifiers
- Preferred name
- Fluconazole N-Oxide
- IUPAC
- 2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
- English name
- 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, 4-oxide
- Molecular formula
- C13H12F2N6O2
- Molecular weight
- 322.28
Names & synonyms
Fluconazole N-Oxide1997296-62-4Fluconazole mono-N-Oxide1-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)-1H-1,2,4-triazole 4-oxideFluconazole-N-oxideFluconazole N4-Oxide1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, 4-oxide1-(2-(2,4-Difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)-1H-1,2,4-triazole 4-oxide (Efinaconazole?Impurity)
Database identifiers
- CAS
1997296-62-4- PubChem CID
- 154789972
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 94.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Fluconazole
Physicochemical properties
- Boiling point
- 622 · 622.0±65.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 11.29 · 11.29±0.29(Predicted)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Applications
UsesFluconazole N-Oxide is a possible metabolite of Fluconazole (F421000).
Suppliers24 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
深圳卓越生物医药科技有限公司26050679 18318671572 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
广州牌牌生物科技有限公司+86-13602409664 +86-17788709170 · [email protected]
Guangzhou PI PI BIOTECH INC020-81716320 13602409664 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海语锌医药科技有限公司15921286451; 15921286451 · [email protected]
广州市震霖医药科技有限公司020-18102736 13622807357 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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