3-nitronaphthalen-2-amine

• ChemBase ID: 112586
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: Nc1cc2c(cccc2)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2ccccc2cc1N
• InChI: InChI=1S/C10H8N2O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H,11H2
• InChIKey: ZAXOISFBCDOZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitronaphthalen-2-amine
• IUPAC Traditional name: 3-nitronaphthalen-2-amine
• Synonyms: 3-NITRO-2-NAPHTHYLAMINE

Database IDs

• CAS Number: 13115-28-1
• PubChem SID: 162097502
• PubChem CID: 25714

CALCULATED PROPERTIES

• Acid pKa: 15.368833
• 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: 20.828592 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QM4375000

DETAILS

MP Biomedicals - 05224741

MP Biomedicals Rare Chemical collection