1-[amino(3-bromophenyl)methyl]naphthalen-2-ol hydrochloride

• ChemBase ID: 810465
• Molecular Formular: C17H15BrClNO
• Molecular Mass: 364.6641
• Monoisotopic Mass: 363.00255379
• SMILES: Cl.c1cc2c(cc1)ccc(c2C(c1cc(ccc1)Br)N)O
• Canonical SMILES: Brc1cccc(c1)C(c1c(O)ccc2c1cccc2)N.Cl
• InChI: InChI=1S/C17H14BrNO.ClH/c18-13-6-3-5-12(10-13)17(19)16-14-7-2-1-4-11(14)8-9-15(16)20;/h1-10,17,20H,19H2;1H
• InChIKey: NYPYOOJMNVFOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[amino(3-bromophenyl)methyl]naphthalen-2-ol hydrochloride
• IUPAC Traditional name: 1-[amino(3-bromophenyl)methyl]naphthalen-2-ol hydrochloride
• Synonyms: 1-[AMINO-(3-BROMO-PHENYL)-METHYL]-NAPHTHALEN-2-OL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 8.011697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4688516
• LogD (pH = 7.4): 2.7873125
• Log P: 3.407189
• Molar Refractivity: 84.8681 cm^3
• Polarizability: 34.029045 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%