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

• ChemBase ID: 266448
• Molecular Formular: C9H10Cl2N4
• Molecular Mass: 245.1085
• Monoisotopic Mass: 244.0282517
• SMILES: c12n(ncc1c(nc(n2)Cl)Cl)C(C)(C)C
• Canonical SMILES: Clc1nc(Cl)c2c(n1)n(nc2)C(C)(C)C
• InChI: InChI=1S/C9H10Cl2N4/c1-9(2,3)15-7-5(4-12-15)6(10)13-8(11)14-7/h4H,1-3H3
• InChIKey: KQMSQBIJCSGTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547524
• PubChem SID: 164322358
• PubChem CID: 47002701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6506631
• LogD (pH = 7.4): 2.6506672
• Log P: 2.6506672
• Molar Refractivity: 73.0763 cm^3
• Polarizability: 23.492638 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%