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

• ChemBase ID: 810464
• Molecular Formular: C17H15ClN2O3
• Molecular Mass: 330.7656
• Monoisotopic Mass: 330.07712003
• SMILES: Cl.c1cc2c(cc1)ccc(c2C(c1cc(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: Oc1ccc2c(c1C(c1cccc(c1)[N+](=O)[O-])N)cccc2.Cl
• InChI: InChI=1S/C17H14N2O3.ClH/c18-17(12-5-3-6-13(10-12)19(21)22)16-14-7-2-1-4-11(14)8-9-15(16)20;/h1-10,17,20H,18H2;1H
• InChIKey: OXNNAHZJEWWJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.000813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66433024
• LogD (pH = 7.4): 2.026906
• Log P: 2.6106956
• Molar Refractivity: 83.5658 cm^3
• Polarizability: 33.253567 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%