1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino](2H5)propan-2-ol

• ChemBase ID: 162020
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: c1cc(ccc1CCOCC1CC1)OCC(CNC(C)C)O
• Canonical SMILES: OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C
• InChI: 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
• InChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino](^2H₅)propan-2-ol
• IUPAC Traditional name: 1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)(^2H₅)propan-2-ol
• Synonyms: 1-[4-(2-(Cyclopropylmethyloxy)ethyl]-phenoxy]-3-[(1-methylethyl)amino]-2-propa- nol-d5; (+/-)-1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol-d5; Betaxolol-d5

Database IDs

• PubChem SID: 162256155
• PubChem CID: 45038330

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: 35.133625 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 65-67°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B328002

Labelled Betaxolol, an antihypertensive, Antiglaucoma.

REFERENCES

• Cadigan, P.J., et al.: Br. J. Clin. Pharmacol., 9, 569 (1980)
• Pathe, M., et al.: Therapie, 37, 75 (1980)