1,4-dimethoxy-9,10-dihydroacridine-9-thione

• ChemBase ID: 153942
• Molecular Formular: C15H13NO2S
• Molecular Mass: 271.33422
• Monoisotopic Mass: 271.06669966
• SMILES: COc1ccc(c2c1c(=S)c1ccccc1[nH]2)OC
• Canonical SMILES: COc1ccc(c2c1[nH]c1ccccc1c2=S)OC
• InChI: InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
• InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-9,10-dihydroacridine-9-thione
• IUPAC Traditional name: 1,4-dimethoxy-10H-acridine-9-thione
• Synonyms: 1,4-Dimethoxy-9-thio(10H)-acridone; NSC 625987

Database IDs

• CAS Number: 141992-47-4
• MDL Number: MFCD08276925
• PubChem SID: 162248081; 24724558
• PubChem CID: 3004085

CALCULATED PROPERTIES

• Acid pKa: 16.234655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.473806
• LogD (pH = 7.4): 3.473806
• Log P: 3.473806
• Molar Refractivity: 79.979 cm^3
• Polarizability: 30.633938 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble14 mg/mL

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C15H13NO2S

DETAILS

Sigma Aldrich - N8287

Biochem/physiol Actions
NSC 625987 is a selective, potent Cdk4/cyclin D1 inhibitor.
Caution
Air-sensitive