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

• ChemBase ID: 243718
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: n1(c2c(cn1)c(ncn2)Cl)C(C)(C)C
• Canonical SMILES: Clc1ncnc2c1cnn2C(C)(C)C
• InChI: InChI=1S/C9H11ClN4/c1-9(2,3)14-8-6(4-13-14)7(10)11-5-12-8/h4-5H,1-3H3
• InChIKey: BVJFFNHUTCJYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104747
• PubChem SID: 164299628
• PubChem CID: 43154807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7368621
• LogD (pH = 7.4): 1.7420504
• Log P: 1.7421169
• Molar Refractivity: 67.5777 cm^3
• Polarizability: 21.444529 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%