ContaminantDB: Betaxolol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:37:55 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016590

Identification

Common Name

Betaxolol

Class

Small Molecule

Description

A propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol	ChEBI
1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol	ChEBI
Betaxololum	ChEBI
Betoptic	HMDB
Betoptima	HMDB
Kerlone	HMDB
Lorex brand OF betaxolol hydrochloride	HMDB
Oxodal	HMDB
Synthelabo brand OF betaxolol hydrochloride	HMDB
Betaxolol alcon	HMDB
Boots brand OF betaxolol hydrochloride	HMDB
Hydrochloride, betaxolol	HMDB
Synthélabo brand OF betaxolol hydrochloride	HMDB
Alcon brand OF betaxolol hydrochloride	HMDB
Allphar brand OF betaxolol hydrochloride	HMDB
Betaxolol hydrochloride	HMDB
Kerlon	HMDB
Searle brand OF betaxolol hydrochloride	HMDB
Alcon, betaxolol	HMDB
Schwarz brand OF betaxolol hydrochloride	HMDB

Chemical Formula

C₁₈H₂₉NO₃

Average Molecular Mass

307.428 g/mol

Monoisotopic Mass

307.215 g/mol

CAS Registry Number

63659-18-7

IUPAC Name

1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol

Traditional Name

1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)propan-2-ol

SMILES

CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1

InChI Identifier

InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

InChI Key

NWIUTZDMDHAVTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Dialkyl ether
Secondary amine
Secondary aliphatic amine
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

propanolamine (CHEBI:3082 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	3	ALOGPS
logP	2.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.72 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.64 m³·mol⁻¹	ChemAxon
Polarizability	37.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9650000000-21779d64a7615ec0e9a7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9312000000-df9b051547c498753dc8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0900-0619000000-76032f7e5f2fbe405815	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0009000000-287e15a62fc0a0a17ccc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-1309000000-627420cbd67d8ac1e4ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fr-6900000000-e23f35ab4359c86dd966	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0ab9-9800000000-0fec1fdb5cce29edc7de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a6u-9600000000-35b64bf771f1c210f29d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0900-0619000000-76032f7e5f2fbe405815	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0209000000-891e6fe5f7380d1b7924	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9800000000-1581f085d3cf2606d273	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-05fr-6900000000-e23f35ab4359c86dd966	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-05fr-7900000000-8b3da8b26492a31a5738	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9800000000-0fec1fdb5cce29edc7de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a6u-9600000000-35b64bf771f1c210f29d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9800000000-4b362234f6e0f5887b6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-05fr-7900000000-9eedd696217b0ff2828c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-287e15a62fc0a0a17ccc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1309000000-627420cbd67d8ac1e4ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-4619000000-272c3925c0851728b34d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a6u-9600000000-f3652f7252879767f20b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9468000000-e0c4ef86da5c09da058b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9330000000-7f5e684c54e1c0fb8795	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-17c55a2f167c8a3bb397	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4739000000-e28598a9072550f2eacf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-3900000000-c8a3a97284187523ea6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9500000000-639170036a8559508593	Spectrum