methyl 3-{4-[(9H-purin-6-yl)amino]phenyl}propanoate

• ChemBase ID: 202716
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c12c(ncnc1[nH]cn2)Nc1ccc(CCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CCc1ccc(cc1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H15N5O2/c1-22-12(21)7-4-10-2-5-11(6-3-10)20-15-13-14(17-8-16-13)18-9-19-15/h2-3,5-6,8-9H,4,7H2,1H3,(H2,16,17,18,19,20)
• InChIKey: CLJNSOMMDYUEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[(9H-purin-6-yl)amino]phenyl}propanoate
• IUPAC Traditional name: methyl 3-[4-(9H-purin-6-ylamino)phenyl]propanoate

Database IDs

• PubChem SID: 164258626
• PubChem CID: 3259597

CALCULATED PROPERTIES

• Acid pKa: 9.814247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9434019
• LogD (pH = 7.4): 1.9639094
• Log P: 1.96605
• Molar Refractivity: 81.0628 cm^3
• Polarizability: 31.070538 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds