4-[(2-amino-9H-purin-6-yl)amino]phenol hydrochloride

• ChemBase ID: 222204
• Molecular Formular: C11H11ClN6O
• Molecular Mass: 278.69764
• Monoisotopic Mass: 278.06828668
• SMILES: c1(nc(nc2c1nc[nH]2)N)Nc1ccc(cc1)O.Cl
• Canonical SMILES: Oc1ccc(cc1)Nc1nc(N)nc2c1nc[nH]2.Cl
• InChI: InChI=1S/C11H10N6O.ClH/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-1-3-7(18)4-2-6;/h1-5,18H,(H4,12,13,14,15,16,17);1H
• InChIKey: HACGWVKTRPGDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-9H-purin-6-yl)amino]phenol hydrochloride
• IUPAC Traditional name: 4-[(2-amino-9H-purin-6-yl)amino]phenol hydrochloride

Database IDs

• PubChem SID: 164278114
• PubChem CID: 45598436

CALCULATED PROPERTIES

• Acid pKa: 9.590808
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2793661
• LogD (pH = 7.4): 1.2814187
• Log P: 1.2841338
• Molar Refractivity: 67.0124 cm^3
• Polarizability: 24.684566 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds