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

• ChemBase ID: 238510
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: c12n(ncc1c(nc(n2)C)Cl)C(C)(C)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)n(nc2)C(C)(C)C
• InChI: InChI=1S/C10H13ClN4/c1-6-13-8(11)7-5-12-15(9(7)14-6)10(2,3)4/h5H,1-4H3
• InChIKey: KDEXLYBQKVAZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207439
• PubChem SID: 164294420
• PubChem CID: 43154814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1194487
• LogD (pH = 7.4): 2.1194544
• Log P: 2.1194544
• Molar Refractivity: 72.2021 cm^3
• Polarizability: 23.202923 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%