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

• ChemBase ID: 154476
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: CCN(CC)CCn1c(=O)c2cccc3c2c(cc(c3)N)c1=O
• Canonical SMILES: CCN(CCn1c(=O)c2cccc3c2c(c1=O)cc(c3)N)CC
• InChI: InChI=1S/C18H21N3O2/c1-3-20(4-2)8-9-21-17(22)14-7-5-6-12-10-13(19)11-15(16(12)14)18(21)23/h5-7,10-11H,3-4,8-9,19H2,1-2H3
• InChIKey: QDFFNSUDGUZZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-[2-(diethylamino)ethyl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 7-amino-3-[2-(diethylamino)ethyl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 5-amino-2-(2-(diethylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione; NSC308848

Database IDs

• CAS Number: 69408-82-8
• MDL Number: MFCD12912429
• PubChem SID: 162248615
• PubChem CID: 328773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4226688
• LogD (pH = 7.4): 0.14051642
• Log P: 1.8099103
• Molar Refractivity: 92.8784 cm^3
• Polarizability: 35.352547 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: yellow 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
• Safety Statements: 53-61
• 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): C18H21N3O2

DETAILS

Sigma Aldrich - N8914

Biochem/physiol Actions
NSC308848 is a small molecular transcription factor inhibitor.