3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 110300
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: O=c1[nH]c(=O)c2c3c(cccc13)ccc2
• Canonical SMILES: O=c1[nH]c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
• InChIKey: XJHABGPPCLHLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 1H-benzo[de]isoquinoline-1,3(2H)-dione; NAPHTHALIMIDE; 1,8-Naphthalimide; 1,8-萘二甲酰亚胺

Database IDs

• CAS Number: 81-83-4
• EC Number: 201-379-7
• MDL Number: MFCD00006920
• Beilstein Number: 153150
• PubChem SID: 24897515; 162095770
• PubChem CID: 66491

CALCULATED PROPERTIES

• Acid pKa: 8.783336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.682655
• LogD (pH = 7.4): 1.6654792
• Log P: 1.6828998
• Molar Refractivity: 55.765 cm^3
• Polarizability: 21.63489 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299-300 °C(lit.); 299-303°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C12H7NO2

DETAILS

MP Biomedicals - 05214482

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N1658

Packaging
10 g in poly bottle