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

• ChemBase ID: 811320
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: Cl.c1cc2c(cc1)ccc(c2C(c1ccc(cc1)OC)N)O
• Canonical SMILES: COc1ccc(cc1)C(c1c(O)ccc2c1cccc2)N.Cl
• InChI: InChI=1S/C18H17NO2.ClH/c1-21-14-9-6-13(7-10-14)18(19)17-15-5-3-2-4-12(15)8-11-16(17)20;/h2-11,18,20H,19H2,1H3;1H
• InChIKey: NXADKNWCCZUBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.013548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5382301
• LogD (pH = 7.4): 1.8482258
• Log P: 2.4744403
• Molar Refractivity: 83.7085 cm^3
• Polarizability: 33.990273 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%