3-[(9H-purin-6-yl)amino]benzoic acid hydrochloride

• ChemBase ID: 222733
• Molecular Formular: C12H10ClN5O2
• Molecular Mass: 291.6931
• Monoisotopic Mass: 291.05230227
• SMILES: c12c(ncnc1[nH]cn2)Nc1cc(C(=O)O)ccc1.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ncnc2c1nc[nH]2.Cl
• InChI: InChI=1S/C12H9N5O2.ClH/c18-12(19)7-2-1-3-8(4-7)17-11-9-10(14-5-13-9)15-6-16-11;/h1-6H,(H,18,19)(H2,13,14,15,16,17);1H
• InChIKey: UEQUXQDOAVVEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9H-purin-6-yl)amino]benzoic acid hydrochloride
• IUPAC Traditional name: 3-(9H-purin-6-ylamino)benzoic acid hydrochloride

Database IDs

• PubChem SID: 164278643
• PubChem CID: 45598915

CALCULATED PROPERTIES

• Acid pKa: 4.857902
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5468342
• LogD (pH = 7.4): -1.2096902
• Log P: 0.9039789
• Molar Refractivity: 67.6413 cm^3
• Polarizability: 25.290493 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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