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

• ChemBase ID: 810470
• Molecular Formular: C17H15BrClNO
• Molecular Mass: 364.6641
• Monoisotopic Mass: 363.00255379
• SMILES: Cl.c1cc2c(cc1)ccc(c2O)C(c1cc(ccc1)Br)N
• Canonical SMILES: Brc1cccc(c1)C(c1ccc2c(c1O)cccc2)N.Cl
• InChI: InChI=1S/C17H14BrNO.ClH/c18-13-6-3-5-12(10-13)16(19)15-9-8-11-4-1-2-7-14(11)17(15)20;/h1-10,16,20H,19H2;1H
• InChIKey: XUGYPOOCVBIBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736173-15-2

CALCULATED PROPERTIES

• Acid pKa: 7.839264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5374858
• LogD (pH = 7.4): 2.9325516
• Log P: 3.4154513
• Molar Refractivity: 84.8681 cm^3
• Polarizability: 34.031788 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%