2-({[2-chloro-9-(propan-2-yl)-9H-purin-6-yl]amino}methyl)phenol

• ChemBase ID: 164322
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: c1(nc(nc2c1ncn2C(C)C)Cl)NCc1ccccc1O
• Canonical SMILES: Clc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C15H16ClN5O/c1-9(2)21-8-18-12-13(19-15(16)20-14(12)21)17-7-10-5-3-4-6-11(10)22/h3-6,8-9,22H,7H2,1-2H3,(H,17,19,20)
• InChIKey: ULFRMKKNRPRGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-chloro-9-(propan-2-yl)-9H-purin-6-yl]amino}methyl)phenol
• IUPAC Traditional name: 2-{[(2-chloro-9-isopropylpurin-6-yl)amino]methyl}phenol
• Synonyms: 2-[[[2-Chloro-9-(1-methylethyl)-9H-purin-6-yl]amino]methyl]phenol; 2-Chloro-6-(2-hydroxybenzylamino)-9-isopropylpurine

Database IDs

• CAS Number: 500568-72-9
• PubChem SID: 162258457
• PubChem CID: 10805473

CALCULATED PROPERTIES

• Acid pKa: 9.230253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.097118
• LogD (pH = 7.4): 3.0908744
• Log P: 3.0972085
• Molar Refractivity: 88.2489 cm^3
• Polarizability: 32.83006 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid