1-tert-butyl-6-chloro-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 266449
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: c12N=C(NCc2cnn1C(C)(C)C)Cl
• Canonical SMILES: CC(n1ncc2c1N=C(Cl)NC2)(C)C
• InChI: InChI=1S/C9H13ClN4/c1-9(2,3)14-7-6(5-12-14)4-11-8(10)13-7/h5H,4H2,1-3H3,(H,11,13)
• InChIKey: XRAYTMYJALHNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-chloro-1H,4H,5H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 1-tert-butyl-6-chloro-4H,5H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 1-tert-butyl-6-chloro-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD16547525
• PubChem SID: 164322359
• PubChem CID: 47002702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4450139
• LogD (pH = 7.4): 1.5837704
• Log P: 1.6953111
• Molar Refractivity: 69.3381 cm^3
• Polarizability: 21.10348 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%