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

• ChemBase ID: 106045
• Molecular Formular: C18H32ClNO4
• Molecular Mass: 361.90398
• Monoisotopic Mass: 361.20198619
• SMILES: O.Cl.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
• Canonical SMILES: OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C.O.Cl
• InChI: InChI=1S/C18H29NO3.ClH.H2O/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;1H2
• InChIKey: SNUCUHZTWXARFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine hydrate hydrochloride
• IUPAC Traditional name: betaxolol hydrate hydrochloride
• Synonyms: Kerlone; βXOLOL HYDROCHLORIDE HYDRATE

Database IDs

• CAS Number: 63659-19-8
• EC Number: 264-384-3
• PubChem SID: 162092709
• PubChem CID: 44134572

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

Safety Information

• Storage Condition: 2-8°C
• RTECS: UA9823000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02198588

Hydrochloride
Monohydrate
A selective β₁ -adrenoceptor antagonist.