1-(2-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 287145
• Molecular Formular: C11H17Cl2NO
• Molecular Mass: 250.16478
• Monoisotopic Mass: 249.06871953
• SMILES: CC(NCC(O)c1ccccc1Cl)C.Cl
• Canonical SMILES: CC(NCC(c1ccccc1Cl)O)C.Cl
• InChI: InChI=1S/C11H16ClNO.ClH/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12;/h3-6,8,11,13-14H,7H2,1-2H3;1H
• InChIKey: CPCPUCRSKRHVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: clorprenaline hydrochloride
• Synonyms: Clorprenaline HCL; 1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride

Database IDs

• CAS Number: 6933-90-0
• MDL Number: MFCD00210837
• PubChem SID: 180672676
• PubChem CID: 23360

CALCULATED PROPERTIES

• Acid pKa: 13.905168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.88645655
• LogD (pH = 7.4): 0.24750438
• Log P: 2.2786875
• Molar Refractivity: 59.2407 cm^3
• Polarizability: 23.541136 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%
• Salt Data: HCL