2-nitronaphthalen-1-amine

• ChemBase ID: 112587
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: Nc1c2ccccc2ccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1N)cccc2
• InChI: InChI=1S/C10H8N2O2/c11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-6H,11H2
• InChIKey: SMAJHKXZBICXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitronaphthalen-1-amine
• IUPAC Traditional name: 2-nitronaphthalen-1-amine
• Synonyms: 2-NITRO-1-NAPHTHYLAMINE

Database IDs

• CAS Number: 607-23-8
• PubChem SID: 162098237
• PubChem CID: 136403

CALCULATED PROPERTIES

• Acid pKa: 14.688705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7237802
• LogD (pH = 7.4): 2.7237809
• Log P: 2.7237809
• Molar Refractivity: 54.5333 cm^3
• Polarizability: 20.830713 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224742

MP Biomedicals Rare Chemical collection