1-[(S)-phenyl(pyrrolidin-1-yl)methyl]naphthalen-2-ol

• ChemBase ID: 804513
• Molecular Formular: C21H21NO
• Molecular Mass: 303.39754
• Monoisotopic Mass: 303.1623143
• SMILES: c1cc2c(cc1)ccc(c2[C@@H](N1CCCC1)c1ccccc1)O
• Canonical SMILES: Oc1ccc2c(c1[C@H](c1ccccc1)N1CCCC1)cccc2
• InChI: InChI=1S/C21H21NO/c23-19-13-12-16-8-4-5-11-18(16)20(19)21(22-14-6-7-15-22)17-9-2-1-3-10-17/h1-5,8-13,21,23H,6-7,14-15H2/t21-/m0/s1
• InChIKey: VJIGXDICQFIIAM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(S)-phenyl(pyrrolidin-1-yl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(S)-phenyl(pyrrolidin-1-yl)methyl]naphthalen-2-ol
• Synonyms: 1-((S)-PHENYL(PYRROLIDIN-1-YL)METHYL)NAPHTHALEN-2-OL

Database IDs

• CAS Number: 500352-91-0

CALCULATED PROPERTIES

• Acid pKa: 7.7193527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.544512
• LogD (pH = 7.4): 2.93484
• Log P: 3.3924112
• Molar Refractivity: 94.8556 cm^3
• Polarizability: 38.175415 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%