6-chloro-9-(oxan-2-yl)-9H-purine

• ChemBase ID: 66972
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: n1cn(c2ncnc(c12)Cl)C1CCCCO1
• Canonical SMILES: Clc1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2
• InChIKey: QSTASPNCKDPSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9-(oxan-2-yl)-9H-purine
• IUPAC Traditional name: 6-chloro-9-(oxan-2-yl)purine
• Synonyms: 6-Chloropurine-THP; 6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine; 6-CHLORO-9-(TETRAHYDRO-2-PYRANYL)-PURINE

Database IDs

• CAS Number: 7306-68-5
• MDL Number: MFCD00022821
• PubChem SID: 162032708
• PubChem CID: 97740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.651771
• LogD (pH = 7.4): 1.651919
• Log P: 1.6519208
• Molar Refractivity: 60.3817 cm^3
• Polarizability: 23.382618 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%