6-ethoxy-7H-purine

• ChemBase ID: 131448
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: CCOc1c2c(nc[nH]2)ncn1
• Canonical SMILES: CCOc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
• InChIKey: BMLKPGJBYUTIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-7H-purine
• IUPAC Traditional name: 1H-purine, 6-ethoxy- (9CI)
• Synonyms: 6-Ethoxypurine

Database IDs

• CAS Number: 17861-06-2
• EC Number: 241-813-2
• MDL Number: MFCD00055973
• PubChem SID: 162225726; 24894387
• PubChem CID: 87338

CALCULATED PROPERTIES

• Acid pKa: 8.6442375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40525457
• LogD (pH = 7.4): 0.43238112
• Log P: 0.4545924
• Molar Refractivity: 44.7309 cm^3
• Polarizability: 16.593464 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UO8530000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves