2-{[3-(dimethylamino)propyl]amino}-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione hydrochloride

• ChemBase ID: 153839
• Molecular Formular: C19H21ClN2O4
• Molecular Mass: 376.83404
• Monoisotopic Mass: 376.11898484
• SMILES: CN(C)CCCNc1cc(c2c(c1O)C(=O)c1ccccc1C2=O)O.Cl
• Canonical SMILES: CN(CCCNc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1)C.Cl
• InChI: InChI=1S/C19H20N2O4.ClH/c1-21(2)9-5-8-20-13-10-14(22)15-16(19(13)25)18(24)12-7-4-3-6-11(12)17(15)23;/h3-4,6-7,10,20,22,25H,5,8-9H2,1-2H3;1H
• InChIKey: ZVKHFHKBUHMRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(dimethylamino)propyl]amino}-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione hydrochloride
• IUPAC Traditional name: 2-{[3-(dimethylamino)propyl]amino}-1,4-dihydroxyanthracene-9,10-dione hydrochloride
• Synonyms: Myra A hydrochloride

Database IDs

• MDL Number: MFCD12912427
• PubChem SID: 162247978
• PubChem CID: 24196919

CALCULATED PROPERTIES

• Acid pKa: 10.033813
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7046401
• LogD (pH = 7.4): 2.466974
• Log P: 3.162958
• Molar Refractivity: 98.1911 cm^3
• Polarizability: 36.392033 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: red powder

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H20N2O4 · xHCl

DETAILS

Sigma Aldrich - M9823

Biochem/physiol Actions
Myra A hydrochloride is a small molecule transcription factor inhibitor (c-Myc/Max DNA binding).