Basic information
- CAS
53034-85-8- Standard SMILES
CC(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(C(O)CNC(C)(C)C)c1- InChIKey
WKHOPHIMYDJVSA-UHFFFAOYSA-N- Molecular formula
- C20H31NO5
- Average molar mass
- 365.5 g/mol
- Monoisotopic mass
- 365.22022309
Overview
diisobutyrate ester of terbutaline; RN given refers to parent cpd without isomeric designation; structure
Names & identifiers
- Preferred name
- Ibuterol
- IUPAC
- [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
- English name
- ibuterol
- Molecular formula
- C20H31NO5
- Molecular weight
- 365.46
Names & synonyms
Ibuterol53034-85-8Ibuterolum7V12DUP1CE5-(2-(tert-Butylamino)-1-hydroxyethyl)-m-phenylene diisobutyrateDTXSID708662962-Methylpropanoicacid 5-(2-((1,1-dimethylethyl)amino)-1-hydroxy ethyl)-1,3-phenylene esterRefChem:147581DTXCID108145941-(3,5-diisobutyroxyphenyl)-2-(t-butylamino)ethanol258-311-4Ibuterol [INN]
Show more names
5-[2-(tert-Butylamino)-1-hydroxyethyl]-m-phenylenebis(2-methylpropanoate)Propanoic acid, 2-methyl-, 1,1'-[5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,3-phenylene] ester
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-methylpropanoyloxy)phenyl] 2-methylpropanoateTerbutalindiisobutyratIbuterolum [INN-Latin]UNII-7V12DUP1CEKWD 2058EINECS 258-311-4SCHEMBL118615orb1980198
Database identifiers
- CAS
53034-85-8- PubChem CID
- 68698
- DTXSID
DTXSID70866296
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 439
Physicochemical properties
- FDA UNII
- 7 V12DUP1CE · 7V12DUP1CE
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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