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

• ChemBase ID: 164205
• Molecular Formular: C22H22ClN5O2
• Molecular Mass: 423.89538
• Monoisotopic Mass: 423.14620265
• SMILES: c1(nc(nc2c1ncn2C(C)C)Cl)N(Cc1ccccc1O)Cc1c(cccc1)O
• Canonical SMILES: Clc1nc(N(Cc2ccccc2O)Cc2ccccc2O)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C22H22ClN5O2/c1-14(2)28-13-24-19-20(25-22(23)26-21(19)28)27(11-15-7-3-5-9-17(15)29)12-16-8-4-6-10-18(16)30/h3-10,13-14,29-30H,11-12H2,1-2H3
• InChIKey: VQPSNEQQJJUAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-chloro-9-(propan-2-yl)-9H-purin-6-yl][(2-hydroxyphenyl)methyl]amino}methyl)phenol
• IUPAC Traditional name: 2-{[(2-chloro-9-isopropylpurin-6-yl)[(2-hydroxyphenyl)methyl]amino]methyl}phenol
• Synonyms: 2,2'-[[[2-Chloro-9-(1-methylethyl)-9H-purin-6-yl]imino]bis(methylene)]bis-phenol; 2-Chloro-6-[N,N-di(2-hydroxybenzyl)amino]-9-isopropylpurine

Database IDs

• CAS Number: 1076199-83-1
• PubChem SID: 162258340
• PubChem CID: 29975893

CALCULATED PROPERTIES

• Acid pKa: 8.926539
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.153211
• LogD (pH = 7.4): 5.140636
• Log P: 5.1533823
• Molar Refractivity: 119.0772 cm^3
• Polarizability: 44.857346 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 157-160°C

Safety Information

• Storage Condition: Refrigerator