4-{[(4-chlorophenyl)methyl]amino}oxolan-3-ol

• ChemBase ID: 796454
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: O1CC(C(C1)NCc1ccc(cc1)Cl)O
• Canonical SMILES: OC1COCC1NCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClNO2/c12-9-3-1-8(2-4-9)5-13-10-6-15-7-11(10)14/h1-4,10-11,13-14H,5-7H2
• InChIKey: TVMWDSIIXYIFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)methyl]amino}oxolan-3-ol
• IUPAC Traditional name: 4-{[(4-chlorophenyl)methyl]amino}oxolan-3-ol
• Synonyms: 4-((4-Chlorobenzyl)aMino)tetrahydrofuran-3-ol

Database IDs

• CAS Number: 1178022-18-8

CALCULATED PROPERTIES

• Acid pKa: 13.751185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3994191
• LogD (pH = 7.4): 0.2966695
• Log P: 1.346571
• Molar Refractivity: 58.818 cm^3
• Polarizability: 23.51773 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%