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

• ChemBase ID: 313019
• Molecular Formular: C18H30ClNO3
• Molecular Mass: 343.8887
• Monoisotopic Mass: 343.19142151
• SMILES: c1(ccc(cc1)CCOCC1CC1)OC[C@H](CNC(C)C)O.Cl
• Canonical SMILES: O[C@H](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/t17-;/m0./s1
• InChIKey: CHDPSNLJFOQTRK-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol hydrochloride
• IUPAC Traditional name: (2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)propan-2-ol hydrochloride
• Synonyms: Levobetaxolol HCl

Database IDs

• CAS Number: 116209-55-3,93221-48-8(freebase)

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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl