6-nitro-2,3-dihydro-1H-inden-5-amine

• ChemBase ID: 40593
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(cc2c(cc1N)CCC2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2CCCc2cc1N
• InChI: InChI=1S/C9H10N2O2/c10-8-4-6-2-1-3-7(6)5-9(8)11(12)13/h4-5H,1-3,10H2
• InChIKey: HLUYEDQKIFUIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1H-inden-5-amine
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1H-inden-5-amine
• Synonyms: 6-Nitro-2,3-dihydro-1H-inden-5-ylamine

Database IDs

• CAS Number: 52957-66-1
• MDL Number: MFCD00172125
• PubChem SID: 162045356
• PubChem CID: 2763604

CALCULATED PROPERTIES

• Acid pKa: 16.436916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7419865
• LogD (pH = 7.4): 2.7419896
• Log P: 2.7419896
• Molar Refractivity: 50.9643 cm^3
• Polarizability: 17.990444 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%