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

• ChemBase ID: 810469
• Molecular Formular: C17H15ClN2O3
• Molecular Mass: 330.7656
• Monoisotopic Mass: 330.07712003
• SMILES: Cl.c1cc2c(cc1)ccc(c2O)C(c1cc(ccc1)[N+](=O)[O-])N
• Canonical SMILES: NC(c1ccc2c(c1O)cccc2)c1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C17H14N2O3.ClH/c18-16(12-5-3-6-13(10-12)19(21)22)15-9-8-11-4-1-2-7-14(11)17(15)20;/h1-10,16,20H,18H2;1H
• InChIKey: RMLGHUJHQVOBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736173-14-1

CALCULATED PROPERTIES

• Acid pKa: 7.827895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.740565
• LogD (pH = 7.4): 2.1720178
• Log P: 2.6034868
• Molar Refractivity: 83.5658 cm^3
• Polarizability: 33.256382 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%