9-(3-chloropropyl)-9H-purin-6-amine

• ChemBase ID: 264050
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: c12ncn(c1ncnc2N)CCCCl
• Canonical SMILES: ClCCCn1cnc2c1ncnc2N
• InChI: InChI=1S/C8H10ClN5/c9-2-1-3-14-5-13-6-7(10)11-4-12-8(6)14/h4-5H,1-3H2,(H2,10,11,12)
• InChIKey: KOHPHILWKWZSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-chloropropyl)-9H-purin-6-amine
• IUPAC Traditional name: 9-(3-chloropropyl)purin-6-amine
• Synonyms: 9-(3-chloropropyl)-9H-purin-6-amine

Database IDs

• MDL Number: MFCD14705591
• PubChem SID: 164319960
• PubChem CID: 286591

CALCULATED PROPERTIES

• Acid pKa: 18.591993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26263526
• LogD (pH = 7.4): 0.41477326
• Log P: 0.41711292
• Molar Refractivity: 55.7047 cm^3
• Polarizability: 20.645815 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%