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

• ChemBase ID: 150381
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: c1cc2c(ccc3c2c(c1)C(=O)OC3=O)N
• Canonical SMILES: O=C1OC(=O)c2c3c1cccc3c(cc2)N
• InChI: InChI=1S/C12H7NO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H,13H2
• InChIKey: QIXHMCMCFSNKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 8-amino-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 4-Amino-1,8-naphthalic anhydride; 4-氨基-1,8-萘二甲酸酐

Database IDs

• CAS Number: 6492-86-0
• EC Number: 229-372-4
• MDL Number: MFCD00009776
• PubChem SID: 24854115; 162244542
• PubChem CID: 80990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5830021
• LogD (pH = 7.4): 1.5831327
• Log P: 1.5831344
• Molar Refractivity: 58.5156 cm^3
• Polarizability: 22.709158 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20/21/22-36/37/38
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95%
• Impurities: 1-2% DMF
• Empirical Formula (Hill Notation): C12H7NO3

DETAILS

Sigma Aldrich - 235598

Packaging
1 g in glass bottle