Basic information
- CAS
30187-90-7- Standard SMILES
Cc1cccc(OCC(O)CNC(C)(C)C)c1C- InChIKey
RKUQLAPSGZJLGP-UHFFFAOYSA-N- Molecular formula
- C15H25NO2
- Average molar mass
- 251.36 g/mol
- Monoisotopic mass
- 251.18852904
Overview
Xibenolol is an aromatic ether.
Names & identifiers
- Preferred name
- Xibenolol
- IUPAC
- 1-(tert-butylamino)-3-(2,3-dimethylphenoxy)propan-2-ol
- English name
- Xibenolol
- Molecular formula
- C15H25NO2
- Molecular weight
- 251.36
Names & synonyms
XibenololXibenololum30187-90-7DTXSID00438480871JY946G1-((1,1-Dimethylethyl)amino)-3-(2,3-dimethylphenoxy)-2-propanol1-(2,3-Dimethylphenoxy)-3-tert-butylamino-2-propanolDTXCID8023848RefChem:1953551-t-butylamino-3-(2',3'-dimethylphenoxy)-2-propanol.HClXibenolol [INN]1-(tert-butylamino)-3-(2,3-dimethylphenoxy)propan-2-ol
Show more names
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-(2,3-dimethylphenoxy)-
UNII-0871JY946G1-(tert-Butylamino)-3-(2,3-dimethylphenoxy)-2-propanol(+-)-1-(tert-Butylamino)-3-(2,3-xylyloxy)-2-propanol(+-)-1-(tert-Butylamino)-3-(2,3-dimethylphenoxy)-2-propanol2-Propanol, 1-(tert-butylamino)-3-(2,3-xylyloxy)-2-Propanol, 1-((1,1-dimethylethyl)amino)-3-(2,3-dimethylphenoxy)-81584-06-7XIBENOLOL [MI]
Database identifiers
- CAS
30187-90-7- PubChem CID
- 146256
- DTXSID
DTXSID0043848- ChEMBL
CHEMBL347795- ChEBI
CHEBI:135026- UNII
- 0871JY946G
- Nikkaji
- J31.136G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 57 °C · 57 °C
- Boiling point
- 134 · 134-136 °C(Press: 0.7 Torr)
- Density
- 0.998 · 0.998±0.06 g/cm3(Predicted)
- pka
- 13.94 · 13.94±0.20(Predicted)
- FDA UNII
- 871 JY946G · 0871JY946G
Chemistry & industry
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Xibenolol is an aromatic ether.
Related reactions
7 records
Compound notes
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