(3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 105636
• Molecular Formular: C18H30ClNO3
• Molecular Mass: 343.8887
• Monoisotopic Mass: 343.19142151
• SMILES: Cl.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
• Canonical SMILES: OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C.Cl
• InChI: InChI=1S/C18H29NO3.ClH/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;1H
• InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine hydrochloride; 1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol hydrochloride
• IUPAC Traditional name: betaxolol hydrochloride; 1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)propan-2-ol hydrochloride
• Synonyms: BETAXOLOL HYDROCHLORIDE; SL 75212; Betaxolol hydrochloride; Lokren; Kerlone; Betaxolol hydrochloride (Betoptic)

Database IDs

• CAS Number: 63659-19-8
• EC Number: 264-384-3
• MDL Number: MFCD00242959
• PubChem SID: 24278274; 162092539
• PubChem CID: 107952

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65399736
• LogD (pH = 7.4): 0.31399572
• Log P: 2.5392344
• Molar Refractivity: 88.6396 cm^3
• Polarizability: 35.132854 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble36 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: UA9823000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Adrenergic Receptor
• Gene Information: human ... ADRB1(153)

Product Information

• Purity: >98% (HPLC)
• Salt Data: Hydrochloride
• Empirical Formula (Hill Notation): C18H29NO3 · HCl

DETAILS

MP Biomedicals - 02193616

Hydrochloride
A selective β₁ -adrenoceptor antagonist.

Sigma Aldrich - B5683

Biochem/physiol Actions
Selective β1 adrenoceptor antagonist.