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

• ChemBase ID: 810473
• Molecular Formular: C17H16ClNO
• Molecular Mass: 285.76804
• Monoisotopic Mass: 285.09204182
• SMILES: Cl.c1cc2c(cc1)ccc(c2O)C(c1ccccc1)N
• Canonical SMILES: NC(c1ccc2c(c1O)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C17H15NO.ClH/c18-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)19;/h1-11,16,19H,18H2;1H
• InChIKey: WPTGTWSNQJDKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[amino(phenyl)methyl]naphthalen-1-ol hydrochloride
• IUPAC Traditional name: 2-[amino(phenyl)methyl]naphthalen-1-ol hydrochloride
• Synonyms: 2-(AMINO-PHENYL-METHYL)-NAPHTHALEN-1-OL HYDROCHLORIDE

Database IDs

• CAS Number: 736173-18-5

CALCULATED PROPERTIES

• Acid pKa: 7.8414373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7624717
• LogD (pH = 7.4): 2.1495361
• Log P: 2.6428974
• Molar Refractivity: 77.2453 cm^3
• Polarizability: 31.54071 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%