6-propoxy-9H-purine

• ChemBase ID: 104560
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: CCCOc1ncnc2c1nc[nH]2
• Canonical SMILES: CCCOc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H10N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)
• InChIKey: UQQKEKTYLCCYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propoxy-9H-purine
• IUPAC Traditional name: 6-propoxy-9H-purine
• Synonyms: 6-n-Propoxypurine; 6-n-PROPOXYPURINE

Database IDs

• CAS Number: 5417-86-7
• EC Number: 226-522-0
• MDL Number: MFCD00022653
• PubChem SID: 24898379; 162091886
• PubChem CID: 79451

CALCULATED PROPERTIES

• Acid pKa: 9.110589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0193843
• LogD (pH = 7.4): 1.0120497
• Log P: 1.0195723
• Molar Refractivity: 47.6347 cm^3
• Polarizability: 18.424753 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02156411

Crystalline