alpha-Hydroxybetaxolol
Basic information
- CAS
87549-35-7- Standard SMILES
CC(C)NCC(O)COc1ccc(C(O)COCC2CC2)cc1- InChIKey
NDOYCLDFWYZWIO-UHFFFAOYSA-N- Molecular formula
- C18H29NO4
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.20965841
Overview
metabolite of betaxolol; structure given in first source
Names & identifiers
- Preferred name
- alpha-Hydroxybetaxolol
- IUPAC
- 1-[4-[2-(cyclopropylmethoxy)-1-hydroxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
- English name
- alpha-hydroxybetaxolol
- Molecular formula
- C18H29NO4
- Molecular weight
- 323.42716
Names & synonyms
87549-35-7alpha-HydroxybetaxololRefChem:1112511-(4-(2-(cyclopropylmethoxy)-1-hydroxyethyl)phenoxy)-3-(isopropylamino)propan-2-ol1-[4-[2-(cyclopropylmethoxy)-1-hydroxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol1-{4-[2-(Cyclopropylmethoxy)-1-hydroxyethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-olsl77-310DTXSID701007628MFCD26960618AKOS025243831AS-73869CS-0457697
Show more names
SL 77-310Betaxolol Impurity 151-{4-[2-(Cyclopropylmethoxy)-1-hydroxyethyl]phenoxy}-3-(isopropylamino)-2-propanolBenzenemethanol, α-[(cyclopropylmethoxy)methyl]-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
NS00076870A11621F7775641-[4-[2-(cyclopropylmethoxy)-1-hydroxy-ethyl]phenoxy]-3-(isopropylamino)propan-2-olBenzenemethanol, alpha-((cyclopropylmethoxy)methyl)-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-
Database identifiers
- CAS
87549-35-7- PubChem CID
- 137308
- DTXSID
DTXSID701007628- Nikkaji
- J363.025K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 71 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Boiling point
- 484.6 · 484.6±45.0 °C(Predicted)
- Density
- 1.129 · 1.129±0.06 g/cm3(Predicted)
- pka
- 13.73 · 13.73±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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