6-chloro-7-(propan-2-yl)-7H-purin-2-amine

• ChemBase ID: 812687
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: c1n(c2c(nc(nc2n1)N)Cl)C(C)C
• Canonical SMILES: Nc1nc(Cl)c2c(n1)ncn2C(C)C
• InChI: InChI=1S/C8H10ClN5/c1-4(2)14-3-11-7-5(14)6(9)12-8(10)13-7/h3-4H,1-2H3,(H2,10,12,13)
• InChIKey: SUXXGNUDRJGROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-(propan-2-yl)-7H-purin-2-amine
• IUPAC Traditional name: 6-chloro-7-isopropylpurin-2-amine
• Synonyms: 2-AMINO-6-CHLORO-7-ISOPROPYLPURINE

CALCULATED PROPERTIES

• Acid pKa: 17.61305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3320782
• LogD (pH = 7.4): 1.3321384
• Log P: 1.3321391
• Molar Refractivity: 57.7822 cm^3
• Polarizability: 20.776209 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%