Basic information
- CAS
13741-18-9- Standard SMILES
Cc1cc(O)c([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1C- InChIKey
RNRHMQWZFJXKLZ-XUWXXGDYSA-N- Molecular formula
- C18H26O
- Average molar mass
- 258.4 g/mol
- Monoisotopic mass
- 258.19836545
Overview
Xibornol is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.
Names & identifiers
- Preferred name
- Xibornolum
- IUPAC
- 4,5-dimethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
- English name
- xibornol
- Molecular formula
- C18H26O
- Molecular weight
- 258.4
Names & synonyms
XibornolumXibornol (INN)SCHEMBL1651663SCHEMBL30365217AKOS040754459CS-0025992D074334,5-dimethyl-2-[(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenolxibornolXybornolBactacineNanbacine
Show more names
6-Isobornyl-3,4-xylenol4,5-dimethyl-2-[(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]phenolPhenol, 4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-, rel-
Database identifiers
- CAS
13741-18-9- PubChem CID
- 72144
- ChEBI
CHEBI:131713
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 361
Physicochemical properties
- Melting point
- 94 · 94-96°
- Boiling point
- 3 · bp3 165-168°; bp9 185-189°
- Density
- 420 · d420 1.0240
- refractive index
- 20 · nD20 1.5382 (Starkov, Glushkova)
- pka
- 10.591 · 10.591±0.50(predicted)
- FDA UNII
- 12 GMY0FZ · RQ12GMY0FZ
- ATC code
- 1 XX02 · J01XX02
Chemistry & industry
Applications
UsesAntibacterial agent, rubber antioxidant.
Upstream & downstream products
Upstream raw materials
Suppliers5 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
BOC Sciences16314854226 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Additional notes
DefinitionChEBI: A bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat.
Related reactions
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Compound notes
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