7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 811234
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: NC1CCc2c(cc(cc2)[N+](=O)[O-])C1
• Canonical SMILES: NC1CCc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O2/c11-9-3-1-7-2-4-10(12(13)14)6-8(7)5-9/h2,4,6,9H,1,3,5,11H2
• InChIKey: MLQQVSKLPBROCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: 7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: 7-NITRO-1,2,3,4-TETRAHYDRO-NAPHTHALEN-2-YLAMINE

Database IDs

• CAS Number: 101167-13-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1447921
• LogD (pH = 7.4): -0.5531172
• Log P: 1.8718839
• Molar Refractivity: 53.1877 cm^3
• Polarizability: 20.197863 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%