6-(benzyloxy)-9H-purine

• ChemBase ID: 149306
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c1ccc(cc1)COc1c2c([nH]cn2)ncn1
• Canonical SMILES: c1ccc(cc1)COc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H10N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)
• InChIKey: ZZZXGPGVDJDFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-9H-purine
• IUPAC Traditional name: 6-(benzyloxy)-9H-purine
• Synonyms: 6-Benzyloxypurine; 6-苄氧基嘌呤

Database IDs

• CAS Number: 57500-07-9
• MDL Number: MFCD00213666
• PubChem SID: 162243474; 24864133
• PubChem CID: 853677

CALCULATED PROPERTIES

• Acid pKa: 9.106269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8645316
• LogD (pH = 7.4): 1.8571185
• Log P: 1.8647151
• Molar Refractivity: 62.9747 cm^3
• Polarizability: 24.318886 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CDK2(1017), MGMT(4255)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H10N4O

DETAILS

Sigma Aldrich - 387606

Packaging
1 g in glass bottle