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

• ChemBase ID: 812276
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: c1cc2c(cc1)ccc(c2[C@H](c1ccccc1)N)O
• Canonical SMILES: Oc1ccc2c(c1[C@H](c1ccccc1)N)cccc2
• InChI: InChI=1S/C17H15NO/c18-17(13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)19/h1-11,17,19H,18H2/t17-/m0/s1
• InChIKey: PZMIGEOOGFFCNT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(S)-amino(phenyl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(S)-amino(phenyl)methyl]naphthalen-2-ol
• Synonyms: (S)-(+)-1-(ALPHA-AMINOBENZYL)-2-NAPHTHOL

Database IDs

• CAS Number: 219897-38-8

CALCULATED PROPERTIES

• Acid pKa: 8.013737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.69547176
• LogD (pH = 7.4): 2.0045857
• Log P: 2.6314502
• Molar Refractivity: 77.2453 cm^3
• Polarizability: 31.537748 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%