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

• ChemBase ID: 810467
• Molecular Formular: C17H15Cl2NO
• Molecular Mass: 320.2131
• Monoisotopic Mass: 319.05306947
• SMILES: Cl.c1cc2c(cc1)ccc(c2C(c1ccc(cc1)Cl)N)O
• Canonical SMILES: Clc1ccc(cc1)C(c1c(O)ccc2c1cccc2)N.Cl
• InChI: InChI=1S/C17H14ClNO.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: KTJUTTZHNLEGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856209-29-5

CALCULATED PROPERTIES

• Acid pKa: 8.012457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3024294
• LogD (pH = 7.4): 2.6174667
• Log P: 3.2399292
• Molar Refractivity: 82.0501 cm^3
• Polarizability: 33.301636 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%