1-[(9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 156147
• Molecular Formular: C28H15NO4
• Molecular Mass: 429.423
• Monoisotopic Mass: 429.10010797
• SMILES: c1ccc2c(c1)C(=O)c1cccc(c1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H
• InChIKey: WITKIIIPSSFHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: anthrimide
• Synonyms: Di(1-anthraquinoyl)amine; 1,1′-Dianthrimide; 1,1ˊ-亚氨基二蒽醌; 1,1ˊ-联蒽醌亚胺

Database IDs

• CAS Number: 82-22-4
• EC Number: 201-405-7
• MDL Number: MFCD00019132
• Beilstein Number: 2607016
• PubChem SID: 162250285; 24860233
• PubChem CID: 6700

CALCULATED PROPERTIES

• Acid pKa: 15.635724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.604092
• LogD (pH = 7.4): 6.604092
• Log P: 6.604092
• Molar Refractivity: 124.7302 cm^3
• Polarizability: 47.015182 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CB7780000
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (CHN)
• Ignition Residue: ~1%
• Quality: for spectrophotometric det. of B
• Empirical Formula (Hill Notation): C28H15NO4

DETAILS

Sigma Aldrich - 33450

Other Notes
Reagent for the determination of boron by spectrophotometry1,2; Determination of K,Cs and Rb via precipitation with (Ph)4B-, decomposition and B detn.3