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

• ChemBase ID: 810472
• Molecular Formular: C17H15Cl2NO
• Molecular Mass: 320.2131
• Monoisotopic Mass: 319.05306947
• SMILES: Cl.c1cc2c(cc1)ccc(c2O)C(c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)C(c1ccc2c(c1O)cccc2)N.Cl
• InChI: InChI=1S/C17H14ClNO.ClH/c18-13-8-5-12(6-9-13)16(19)15-10-7-11-3-1-2-4-14(11)17(15)20;/h1-10,16,20H,19H2;1H
• InChIKey: QMVAIPIYZWHTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736173-17-4

CALCULATED PROPERTIES

• Acid pKa: 7.8400726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3704646
• LogD (pH = 7.4): 2.7626104
• Log P: 3.2493615
• Molar Refractivity: 82.0501 cm^3
• Polarizability: 33.304512 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%