7-chloro-3-(2-methylpropyl)-1H-pyrazolo[4,3-d]pyrimidine

• ChemBase ID: 171765
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: c1nc2c(c(n1)Cl)[nH]nc2CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1ncnc2Cl)C
• InChI: InChI=1S/C9H11ClN4/c1-5(2)3-6-7-8(14-13-6)9(10)12-4-11-7/h4-5H,3H2,1-2H3,(H,13,14)
• InChIKey: LIDTUXAZDFRDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2-methylpropyl)-1H-pyrazolo[4,3-d]pyrimidine
• IUPAC Traditional name: 7-chloro-3-(2-methylpropyl)-1H-pyrazolo[4,3-d]pyrimidine
• Synonyms: 3-Isobutyl-7-chloro-1H-pyrazolo[4,3-d]pyrimidine; 3-Isobutyl-7-chloro-pyrazolo[4,3-d]pyrimidine

Database IDs

• PubChem SID: 164227675
• PubChem CID: 71749539

CALCULATED PROPERTIES

• Acid pKa: 11.076305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1463366
• LogD (pH = 7.4): 2.1462736
• Log P: 2.1463633
• Molar Refractivity: 56.5995 cm^3
• Polarizability: 22.109434 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I780530

Used in the preparation of Sildenafil Citrate (S435000) impurity.