8-amino-7-[(2-chlorophenyl)methyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 235299
• Molecular Formular: C13H12ClN5O2
• Molecular Mass: 305.71968
• Monoisotopic Mass: 305.06795233
• SMILES: c12c(n(c(n1)N)Cc1c(Cl)cccc1)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Clc1ccccc1Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C13H12ClN5O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-4-2-3-5-8(7)14/h2-5H,6H2,1H3,(H2,15,16)(H,17,20,21)
• InChIKey: QXPPDUKXOXRVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-7-[(2-chlorophenyl)methyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-amino-7-[(2-chlorophenyl)methyl]-3-methyl-1H-purine-2,6-dione
• Synonyms: 8-amino-7-(2-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD01143457
• PubChem SID: 164291209
• PubChem CID: 1102655

CALCULATED PROPERTIES

• Acid pKa: 9.494691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4144552
• LogD (pH = 7.4): 1.4110816
• Log P: 1.4145201
• Molar Refractivity: 78.5256 cm^3
• Polarizability: 28.6248 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%