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

• ChemBase ID: 804650
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1cc2c(cc1)ccc(c2C(c1cc(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: Oc1ccc2c(c1C(c1cccc(c1)[N+](=O)[O-])N)cccc2
• InChI: InChI=1S/C17H14N2O3/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
• InChIKey: SLICVRAONQFXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 561052-52-6

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%