1,4-bis({[2-(4-hydroxyphenyl)ethyl]amino})-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 153983
• Molecular Formular: C30H26N2O4
• Molecular Mass: 478.53844
• Monoisotopic Mass: 478.18925732
• SMILES: c1ccc2c(c1)C(=O)c1c(ccc(c1C2=O)NCCc1ccc(cc1)O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C1c2c(NCCc3ccc(cc3)O)ccc(c2C(=O)c2c1cccc2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C30H26N2O4/c33-21-9-5-19(6-10-21)15-17-31-25-13-14-26(32-18-16-20-7-11-22(34)12-8-20)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2
• InChIKey: UUJHFIBEJJLZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis({[2-(4-hydroxyphenyl)ethyl]amino})-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis({[2-(4-hydroxyphenyl)ethyl]amino})anthracene-9,10-dione
• Synonyms: 1,4-bis[(p-hydroxyphenethyl)amino]-anthraquinone; JFD00244

Database IDs

• CAS Number: 96969-83-4
• MDL Number: MFCD00208443
• PubChem SID: 162248122
• PubChem CID: 2817242

CALCULATED PROPERTIES

• Acid pKa: 9.948917
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 6.5420117
• LogD (pH = 7.4): 6.581635
• Log P: 6.5834002
• Molar Refractivity: 144.2356 cm^3
• Polarizability: 53.195717 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL; H2O: <2 mg/mL
• Apperance: violet solid

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H26N2O4

DETAILS

Sigma Aldrich - J4829

Biochem/physiol Actions
JFD00244 is a SIRT (sirtuin, human silent information regulator) inhibitor.