6-(ethylsulfanyl)-9H-purine

• ChemBase ID: 106920
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: CCSc1ncnc2c1nc[nH]2
• Canonical SMILES: CCSc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
• InChIKey: XTJLAIOQORFEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylsulfanyl)-9H-purine
• IUPAC Traditional name: C7H8N4S; 6-ethyl MP
• Synonyms: 6-ETHYLMERCAPTOPURINE; 6-Ethylmercaptopurine

Database IDs

• CAS Number: 5417-84-5
• MDL Number: MFCD00022655
• PubChem SID: 162093396; 24894541
• PubChem CID: 94971

CALCULATED PROPERTIES

• Acid pKa: 9.920083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1165755
• LogD (pH = 7.4): 1.1763424
• Log P: 1.1791604
• Molar Refractivity: 49.4556 cm^3
• Polarizability: 18.956947 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UO8535000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C7H8N4S

DETAILS

MP Biomedicals - 05201894

MP Biomedicals Rare Chemical collection