1-[amino(4-bromophenyl)methyl]naphthalen-2-ol hydrochloride

• ChemBase ID: 810466
• Molecular Formular: C17H15BrClNO
• Molecular Mass: 364.6641
• Monoisotopic Mass: 363.00255379
• SMILES: Cl.c1cc2c(cc1)ccc(c2C(c1ccc(cc1)Br)N)O
• Canonical SMILES: Brc1ccc(cc1)C(c1c(O)ccc2c1cccc2)N.Cl
• InChI: InChI=1S/C17H14BrNO.ClH/c18-13-8-5-12(6-9-13)17(19)16-14-4-2-1-3-11(14)7-10-15(16)20;/h1-10,17,20H,19H2;1H
• InChIKey: KIMSLGDHCFCQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[amino(4-bromophenyl)methyl]naphthalen-2-ol hydrochloride
• IUPAC Traditional name: 1-[amino(4-bromophenyl)methyl]naphthalen-2-ol hydrochloride
• Synonyms: 1-[AMINO-(4-BROMO-PHENYL)-METHYL]-NAPHTHALEN-2-OL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 8.012768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4664307
• LogD (pH = 7.4): 2.780043
• Log P: 3.4035723
• Molar Refractivity: 84.8681 cm^3
• Polarizability: 34.029015 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%