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

• ChemBase ID: 810474
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: Cl.c1cc2c(cc1)ccc(c2O)C(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccc2c(c1O)cccc2)N.Cl
• InChI: InChI=1S/C18H17NO2.ClH/c1-21-14-9-6-13(7-10-14)17(19)16-11-8-12-4-2-3-5-15(12)18(16)20;/h2-11,17,20H,19H2,1H3;1H
• InChIKey: ZMXMKAUKSURQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736173-20-9

CALCULATED PROPERTIES

• Acid pKa: 7.8412356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6053849
• LogD (pH = 7.4): 1.9932094
• Log P: 2.485589
• Molar Refractivity: 83.7085 cm^3
• Polarizability: 33.993176 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%